3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide

C40H56ClN7O5S — CID 162675874

IUPAC3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide
SMILESC=CC(=O)NCCCCCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C40H56ClN7O5S/c1-7-37(49)42-19-12-8-9-13-20-43-38(50)18-23-48-21-16-30(17-22-48)31-25-35(53-27(2)3)34(24-29(31)6)46-40-44-26-32(41)39(47-40)45-33-14-10-11-15-36(33)54(51,52)28(4)5/h7,10-11,14-15,24-28,30H,1,8-9,12-13,16-23H2,2-6H3,(H,42,49)(H,43,50)(H2,44,45,46,47)
InChIKeyXMKLIBWZTRZRMU-UHFFFAOYSA-N
MW782.45 g/mol
LogP7.44
Rot. Bonds20

About 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide

3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide (PubChem CID 162675874) has the molecular formula C40H56ClN7O5S and a molecular weight of 782.45 g/mol. Its IUPAC name is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide
PubChem CID162675874
Molecular FormulaC40H56ClN7O5S
Molecular Weight782.45 g/mol
Exact Mass781.38
IUPAC Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide
SMILESC=CC(=O)NCCCCCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C40H56ClN7O5S/c1-7-37(49)42-19-12-8-9-13-20-43-38(50)18-23-48-21-16-30(17-22-48)31-25-35(53-27(2)3)34(24-29(31)6)46-40-44-26-32(41)39(47-40)45-33-14-10-11-15-36(33)54(51,52)28(4)5/h7,10-11,14-15,24-28,30H,1,8-9,12-13,16-23H2,2-6H3,(H,42,49)(H,43,50)(H2,44,45,46,47)
InChIKeyXMKLIBWZTRZRMU-UHFFFAOYSA-N
XLogP7.44
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.45
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide?
The IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide (CID 162675874) is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide.
What is the SMILES notation for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide?
The canonical SMILES for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide is C=CC(=O)NCCCCCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide?
The InChIKey is XMKLIBWZTRZRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56ClN7O5S/c1-7-37(49)42-19-12-8-9-13-20-43-38(50)18-23-48-21-16-30(17-22-48)31-25-35(53-27(2)3)34(24-29(31)6)46-40-44-26-32(41)39(47-40)45-33-14-10-11-15-36(33)54(51,52)28(4)5/h7,10-11,14-15,24-28,30H,1,8-9,12-13,16-23H2,2-6H3,(H,42,49)(H,43,50)(H2,44,45,46,47).
What are the key properties of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide?
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide has a molecular weight of 782.45 g/mol, XLogP of 7.44, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-(prop-2-enoylamino)hexyl]propanamide is sourced from PubChem (CID 162675874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).