azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone

C31H40ClN5O2 — CID 121296884

IUPACazetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone
SMILESCCCC(CCC)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCC3)n2)cc1C
InChIInChI=1S/C31H40ClN5O2/c1-6-11-22(12-7-2)24-18-28(39-20(3)4)27(17-21(24)5)35-31-33-19-25(32)29(36-31)34-26-14-9-8-13-23(26)30(38)37-15-10-16-37/h8-9,13-14,17-20,22H,6-7,10-12,15-16H2,1-5H3,(H2,33,34,35,36)
InChIKeyGITCISLNSNIKLL-UHFFFAOYSA-N
MW550.15 g/mol
LogP8.24
Rot. Bonds12

About azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone

azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone (PubChem CID 121296884) has the molecular formula C31H40ClN5O2 and a molecular weight of 550.15 g/mol. Its IUPAC name is azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone
PubChem CID121296884
Molecular FormulaC31H40ClN5O2
Molecular Weight550.15 g/mol
Exact Mass549.29
IUPAC Nameazetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone
SMILESCCCC(CCC)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCC3)n2)cc1C
InChIInChI=1S/C31H40ClN5O2/c1-6-11-22(12-7-2)24-18-28(39-20(3)4)27(17-21(24)5)35-31-33-19-25(32)29(36-31)34-26-14-9-8-13-23(26)30(38)37-15-10-16-37/h8-9,13-14,17-20,22H,6-7,10-12,15-16H2,1-5H3,(H2,33,34,35,36)
InChIKeyGITCISLNSNIKLL-UHFFFAOYSA-N
XLogP8.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.15
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[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
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
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
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
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
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
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
2-[5-[[5-chloro-4-(2-propan-2-ylsulfinylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]acetic acid
CID 143694683
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-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 135320634

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone?
The IUPAC name of 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) is azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone is CCCC(CCC)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCC3)n2)cc1C.
What is the InChIKey of azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone?
The InChIKey is GITCISLNSNIKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O2/c1-6-11-22(12-7-2)24-18-28(39-20(3)4)27(17-21(24)5)35-31-33-19-25(32)29(36-31)34-26-14-9-8-13-23(26)30(38)37-15-10-16-37/h8-9,13-14,17-20,22H,6-7,10-12,15-16H2,1-5H3,(H2,33,34,35,36).
What are the key properties of azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone?
azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone has a molecular weight of 550.15 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-[[5-chloro-2-(4-heptan-4-yl-5-methyl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 121296884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).