tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C63H84Cl2N18O6 — CID 161361385

IUPACtert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCNCC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C34H46ClN9O4.C29H38ClN9O2/c1-8-30(45)38-26-17-27(29(47-7)18-28(26)42-13-9-23(10-14-42)41(5)6)39-32-36-20-25(35)31(40-32)22-19-37-44(21-22)24-11-15-43(16-12-24)33(46)48-34(2,3)4;1-5-27(40)34-23-14-24(26(41-4)15-25(23)38-12-8-20(9-13-38)37(2)3)35-29-32-17-22(30)28(36-29)19-16-33-39(18-19)21-6-10-31-11-7-21/h8,17-21,23-24H,1,9-16H2,2-7H3,(H,38,45)(H,36,39,40);5,14-18,20-21,31H,1,6-13H2,2-4H3,(H,34,40)(H,32,35,36)
InChIKeyVPFKKROYVXAGRB-UHFFFAOYSA-N
MW1260.39 g/mol
LogP10.30
Rot. Bonds18

About tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 161361385) has the molecular formula C63H84Cl2N18O6 and a molecular weight of 1260.39 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID161361385
Molecular FormulaC63H84Cl2N18O6
Molecular Weight1260.39 g/mol
Exact Mass1258.62
IUPAC Nametert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCNCC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C34H46ClN9O4.C29H38ClN9O2/c1-8-30(45)38-26-17-27(29(47-7)18-28(26)42-13-9-23(10-14-42)41(5)6)39-32-36-20-25(35)31(40-32)22-19-37-44(21-22)24-11-15-43(16-12-24)33(46)48-34(2,3)4;1-5-27(40)34-23-14-24(26(41-4)15-25(23)38-12-8-20(9-13-38)37(2)3)35-29-32-17-22(30)28(36-29)19-16-33-39(18-19)21-6-10-31-11-7-21/h8,17-21,23-24H,1,9-16H2,2-7H3,(H,38,45)(H,36,39,40);5,14-18,20-21,31H,1,6-13H2,2-4H3,(H,34,40)(H,32,35,36)
InChIKeyVPFKKROYVXAGRB-UHFFFAOYSA-N
XLogP10.30
TPSA242.45 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.39
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[5-[[4-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464504
N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464472
N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464534
N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 159813072
N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
CID 155184002
N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
CID 126618254
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351806
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 118351834
N-[5-[[4-[4-chloro-5-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377955
(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434903
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[2-oxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 178145698
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 161361385) is tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn(C4CCNCC4)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is VPFKKROYVXAGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN9O4.C29H38ClN9O2/c1-8-30(45)38-26-17-27(29(47-7)18-28(26)42-13-9-23(10-14-42)41(5)6)39-32-36-20-25(35)31(40-32)22-19-37-44(21-22)24-11-15-43(16-12-24)33(46)48-34(2,3)4;1-5-27(40)34-23-14-24(26(41-4)15-25(23)38-12-8-20(9-13-38)37(2)3)35-29-32-17-22(30)28(36-29)19-16-33-39(18-19)21-6-10-31-11-7-21/h8,17-21,23-24H,1,9-16H2,2-7H3,(H,38,45)(H,36,39,40);5,14-18,20-21,31H,1,6-13H2,2-4H3,(H,34,40)(H,32,35,36).
What are the key properties of tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1260.39 g/mol, XLogP of 10.30, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;N-[5-[[5-chloro-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 161361385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).