(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

C52H67ClN12O7S2 — CID 170033734

About (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

(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 (PubChem CID 170033734) has the molecular formula C52H67ClN12O7S2 and a molecular weight of 1071.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170033734
• Molecular Formula: C52H67ClN12O7S2
• Molecular Weight: 1071.77 g/mol
• Exact Mass: 1070.44
• IUPAC Name: (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
• SMILES: COc1cc(N2CCN(CC3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C52H67ClN12O7S2/c1-33(2)47(51(69)65-30-39(66)26-44(65)50(68)54-27-35-11-13-37(14-12-35)48-34(3)56-32-73-48)59-46(67)31-62-19-17-36(18-20-62)29-63-21-23-64(24-22-63)38-15-16-42(45(25-38)72-5)58-52-55-28-40(53)49(60-52)57-41-9-7-8-10-43(41)61(4)74(6,70)71/h7-16,25,28,32-33,36,39,44,47,66H,17-24,26-27,29-31H2,1-6H3,(H,54,68)(H,59,67)(H2,55,57,58,60)/t39-,44?,47+/m1/s1
• InChIKey: WRQGBYHHRZYLGK-CTNCIXDRSA-N
• XLogP: 5.71
• TPSA: 217.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(N2CCN(CC3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of (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?

The InChIKey is WRQGBYHHRZYLGK-CTNCIXDRSA-N. The full InChI is InChI=1S/C52H67ClN12O7S2/c1-33(2)47(51(69)65-30-39(66)26-44(65)50(68)54-27-35-11-13-37(14-12-35)48-34(3)56-32-73-48)59-46(67)31-62-19-17-36(18-20-62)29-63-21-23-64(24-22-63)38-15-16-42(45(25-38)72-5)58-52-55-28-40(53)49(60-52)57-41-9-7-8-10-43(41)61(4)74(6,70)71/h7-16,25,28,32-33,36,39,44,47,66H,17-24,26-27,29-31H2,1-6H3,(H,54,68)(H,59,67)(H2,55,57,58,60)/t39-,44?,47+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1071.77 g/mol, XLogP of 5.71, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170033734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).