N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide

C92H100Cl3N19O10 — CID 118514899

About N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide (PubChem CID 118514899) has the molecular formula C92H100Cl3N19O10 and a molecular weight of 1738.29 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
• PubChem CID: 118514899
• Molecular Formula: C92H100Cl3N19O10
• Molecular Weight: 1738.29 g/mol
• Exact Mass: 1735.70
• IUPAC Name: N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(C)cc1N(C)CCN1CCCC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(C)cc1OCCN1CCCC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1O[C@@H](COCC)CN(C)C
• InChI: InChI=1S/C31H34ClN7O2.C31H35ClN6O5.C30H31ClN6O3/c1-4-28(40)34-25-17-24(20(2)16-26(25)37(3)12-13-38-10-5-6-11-38)35-31-33-18-23(32)29(36-31)22-19-39-14-15-41-27-9-7-8-21(22)30(27)39;1-6-28(39)34-24-13-23(26(40-5)14-27(24)43-19(16-37(3)4)18-41-7-2)35-31-33-15-22(32)29(36-31)21-17-38-11-12-42-25-10-8-9-20(21)30(25)38;1-3-27(38)33-24-16-23(19(2)15-26(24)40-13-11-36-9-4-5-10-36)34-30-32-17-22(31)28(35-30)21-18-37-12-14-39-25-8-6-7-20(21)29(25)37/h4,7-9,16-19H,1,5-6,10-15H2,2-3H3,(H,34,40)(H,33,35,36);6,8-10,13-15,17,19H,1,7,11-12,16,18H2,2-5H3,(H,34,39)(H,33,35,36);3,6-8,15-18H,1,4-5,9-14H2,2H3,(H,33,38)(H,32,34,35)/t;19-;/m.1./s1
• InChIKey: HDXIBTGNEIIIIT-PNJSEINJSA-N
• XLogP: 17.01
• TPSA: 293.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.29
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide (CID 118514899) is N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(C)cc1N(C)CCN1CCCC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(C)cc1OCCN1CCCC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1O[C@@H](COCC)CN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?

The InChIKey is HDXIBTGNEIIIIT-PNJSEINJSA-N. The full InChI is InChI=1S/C31H34ClN7O2.C31H35ClN6O5.C30H31ClN6O3/c1-4-28(40)34-25-17-24(20(2)16-26(25)37(3)12-13-38-10-5-6-11-38)35-31-33-18-23(32)29(36-31)22-19-39-14-15-41-27-9-7-8-21(22)30(27)39;1-6-28(39)34-24-13-23(26(40-5)14-27(24)43-19(16-37(3)4)18-41-7-2)35-31-33-15-22(32)29(36-31)21-17-38-11-12-42-25-10-8-9-20(21)30(25)38;1-3-27(38)33-24-16-23(19(2)15-26(24)40-13-11-36-9-4-5-10-36)34-30-32-17-22(31)28(35-30)21-18-37-12-14-39-25-8-6-7-20(21)29(25)37/h4,7-9,16-19H,1,5-6,10-15H2,2-3H3,(H,34,40)(H,33,35,36);6,8-10,13-15,17,19H,1,7,11-12,16,18H2,2-5H3,(H,34,39)(H,33,35,36);3,6-8,15-18H,1,4-5,9-14H2,2H3,(H,33,38)(H,32,34,35)/t;19-;/m.1./s1.

What are the key properties of N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide has a molecular weight of 1738.29 g/mol, XLogP of 17.01, 31 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[(2R)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 118514899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).