[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

C31H39ClN6O3 — CID 59764379

IUPAC[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C31H39ClN6O3/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36)
InChIKeyKXXATDCVCFWFGB-UHFFFAOYSA-N
MW579.15 g/mol
LogP5.99
Rot. Bonds8

About [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 59764379) has the molecular formula C31H39ClN6O3 and a molecular weight of 579.15 g/mol. Its IUPAC name is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID59764379
Molecular FormulaC31H39ClN6O3
Molecular Weight579.15 g/mol
Exact Mass578.28
IUPAC Name[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C31H39ClN6O3/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36)
InChIKeyKXXATDCVCFWFGB-UHFFFAOYSA-N
XLogP5.99
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.15
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 59764375
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617
azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone
CID 121296884
5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane
CID 143694718
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide
CID 166148723
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 135320634
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
CID 162654290
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 59764379) is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is KXXATDCVCFWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O3/c1-20(2)41-28-18-24(22-9-11-37(4)12-10-22)21(3)17-27(28)35-31-33-19-25(32)29(36-31)34-26-8-6-5-7-23(26)30(39)38-13-15-40-16-14-38/h5-8,17-20,22H,9-16H2,1-4H3,(H2,33,34,35,36).
What are the key properties of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 579.15 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59764379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).