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

C30H39Cl2N7O5S — CID 162754252

IUPAC2-[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
SMILESCOc1cc(N2CCC(CC3CN(CC(=O)O)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C30H38ClN7O5S.ClH/c1-36(44(3,41)42)26-7-5-4-6-24(26)33-29-23(31)16-32-30(35-29)34-25-9-8-22(15-27(25)43-2)38-12-10-20(11-13-38)14-21-17-37(18-21)19-28(39)40;/h4-9,15-16,20-21H,10-14,17-19H2,1-3H3,(H,39,40)(H2,32,33,34,35);1H
InChIKeyVURZQQSHIFSJEJ-UHFFFAOYSA-N
MW680.66 g/mol
LogP5.07
Rot. Bonds12

About 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

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 (PubChem CID 162754252) has the molecular formula C30H39Cl2N7O5S and a molecular weight of 680.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162754252
Molecular FormulaC30H39Cl2N7O5S
Molecular Weight680.66 g/mol
Exact Mass679.21
IUPAC Name2-[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
SMILESCOc1cc(N2CCC(CC3CN(CC(=O)O)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C30H38ClN7O5S.ClH/c1-36(44(3,41)42)26-7-5-4-6-24(26)33-29-23(31)16-32-30(35-29)34-25-9-8-22(15-27(25)43-2)38-12-10-20(11-13-38)14-21-17-37(18-21)19-28(39)40;/h4-9,15-16,20-21H,10-14,17-19H2,1-3H3,(H,39,40)(H2,32,33,34,35);1H
InChIKeyVURZQQSHIFSJEJ-UHFFFAOYSA-N
XLogP5.07
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.66
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[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
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
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
2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 169086959
(2S,4R)-1-[(2S)-2-[[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169286952
2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
CID 175455855
N-[2-[[5-chloro-2-[4-[4-[1-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]ethyl]piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 169029259
[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
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(CC3CN(CC(=O)O)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl.
What is the InChIKey of 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?
The InChIKey is VURZQQSHIFSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O5S.ClH/c1-36(44(3,41)42)26-7-5-4-6-24(26)33-29-23(31)16-32-30(35-29)34-25-9-8-22(15-27(25)43-2)38-12-10-20(11-13-38)14-21-17-37(18-21)19-28(39)40;/h4-9,15-16,20-21H,10-14,17-19H2,1-3H3,(H,39,40)(H2,32,33,34,35);1H.
What are the key properties of 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?
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 has a molecular weight of 680.66 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162754252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).