(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

C52H65ClN12O7S2 — CID 169286941

About (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

(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 (PubChem CID 169286941) has the molecular formula C52H65ClN12O7S2 and a molecular weight of 1069.76 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 169286941
• Molecular Formula: C52H65ClN12O7S2
• Molecular Weight: 1069.76 g/mol
• Exact Mass: 1068.42
• IUPAC Name: (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
• SMILES: COc1cc(N2CCN(CC3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C4CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C52H65ClN12O7S2/c1-33-48(73-32-56-33)37-11-9-34(10-12-37)27-54-50(68)44-26-39(66)30-65(44)51(69)47(36-13-14-36)59-46(67)31-62-19-17-35(18-20-62)29-63-21-23-64(24-22-63)38-15-16-42(45(25-38)72-3)58-52-55-28-40(53)49(60-52)57-41-7-5-6-8-43(41)61(2)74(4,70)71/h5-12,15-16,25,28,32,35-36,39,44,47,66H,13-14,17-24,26-27,29-31H2,1-4H3,(H,54,68)(H,59,67)(H2,55,57,58,60)/t39-,44+,47+/m1/s1
• InChIKey: SNHHYVWSQHDHMJ-CVJPDPDNSA-N
• XLogP: 5.46
• 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	1069.76
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(N2CCN(CC3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C4CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of (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?

The InChIKey is SNHHYVWSQHDHMJ-CVJPDPDNSA-N. The full InChI is InChI=1S/C52H65ClN12O7S2/c1-33-48(73-32-56-33)37-11-9-34(10-12-37)27-54-50(68)44-26-39(66)30-65(44)51(69)47(36-13-14-36)59-46(67)31-62-19-17-35(18-20-62)29-63-21-23-64(24-22-63)38-15-16-42(45(25-38)72-3)58-52-55-28-40(53)49(60-52)57-41-7-5-6-8-43(41)61(2)74(4,70)71/h5-12,15-16,25,28,32,35-36,39,44,47,66H,13-14,17-24,26-27,29-31H2,1-4H3,(H,54,68)(H,59,67)(H2,55,57,58,60)/t39-,44+,47+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1069.76 g/mol, XLogP of 5.46, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 169286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).