N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C32H44ClN9O4S — CID 162754316

IUPACN-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)[C@H](C)N)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H44ClN9O4S/c1-22(34)31(43)42-13-11-23(12-14-42)21-40-15-17-41(18-16-40)24-9-10-27(29(19-24)46-3)37-32-35-20-25(33)30(38-32)36-26-7-5-6-8-28(26)39(2)47(4,44)45/h5-10,19-20,22-23H,11-18,21,34H2,1-4H3,(H2,35,36,37,38)/t22-/m0/s1
InChIKeyXHMZFVQTTRMJOH-QFIPXVFZSA-N
MW686.28 g/mol
LogP3.73
Rot. Bonds11

About N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 162754316) has the molecular formula C32H44ClN9O4S and a molecular weight of 686.28 g/mol. Its IUPAC name is N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID162754316
Molecular FormulaC32H44ClN9O4S
Molecular Weight686.28 g/mol
Exact Mass685.29
IUPAC NameN-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)[C@H](C)N)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H44ClN9O4S/c1-22(34)31(43)42-13-11-23(12-14-42)21-40-15-17-41(18-16-40)24-9-10-27(29(19-24)46-3)37-32-35-20-25(33)30(38-32)36-26-7-5-6-8-28(26)39(2)47(4,44)45/h5-10,19-20,22-23H,11-18,21,34H2,1-4H3,(H2,35,36,37,38)/t22-/m0/s1
InChIKeyXHMZFVQTTRMJOH-QFIPXVFZSA-N
XLogP3.73
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.28
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-[[2-[4-[4-[[1-(2-aminoacetyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754287
tert-butyl 4-[[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170034310
tert-butyl N-[(2S)-1-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 169286932
benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169087008
2-[3-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]azetidin-1-yl]acetic acid;hydrochloride
CID 162754252
3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
CID 168859748
N-[2-[[5-chloro-2-[4-[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754191
2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
CID 175455855
[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl] benzoate
CID 170034768
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
(4R)-1-[(2S)-2-[[2-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170033734
(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-2-cyclopropylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169286941

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 162754316) is N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(CC3CCN(C(=O)[C@H](C)N)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is XHMZFVQTTRMJOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H44ClN9O4S/c1-22(34)31(43)42-13-11-23(12-14-42)21-40-15-17-41(18-16-40)24-9-10-27(29(19-24)46-3)37-32-35-20-25(33)30(38-32)36-26-7-5-6-8-28(26)39(2)47(4,44)45/h5-10,19-20,22-23H,11-18,21,34H2,1-4H3,(H2,35,36,37,38)/t22-/m0/s1.
What are the key properties of N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 686.28 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162754316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).