2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C52H59Cl2N11O4S — CID 123700970

About 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 123700970) has the molecular formula C52H59Cl2N11O4S and a molecular weight of 1005.09 g/mol. Its IUPAC name is 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 123700970
• Molecular Formula: C52H59Cl2N11O4S
• Molecular Weight: 1005.09 g/mol
• Exact Mass: 1003.38
• IUPAC Name: 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N)C(CC(C)Oc3cc(C4CCNCC4)c(C)cc3Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)C2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C52H59Cl2N11O4S/c1-30(2)70(66,67)48-13-9-8-12-44(48)60-50-40(54)28-59-52(64-50)62-45-22-31(3)37(33-16-19-56-20-17-33)25-47(45)69-32(4)23-34-29-65(21-18-41(34)55)35-14-15-43(46(24-35)68-5)61-51-58-27-39(53)49(63-51)38-26-57-42-11-7-6-10-36(38)42/h6-15,22,24-28,30,32-34,41,56-57H,16-21,23,29,55H2,1-5H3,(H,58,61,63)(H2,59,60,62,64)
• InChIKey: KYXVFZQEFRPFEH-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 197.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.09
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 123700970) is 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N)C(CC(C)Oc3cc(C4CCNCC4)c(C)cc3Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)C2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is KYXVFZQEFRPFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59Cl2N11O4S/c1-30(2)70(66,67)48-13-9-8-12-44(48)60-50-40(54)28-59-52(64-50)62-45-22-31(3)37(33-16-19-56-20-17-33)25-47(45)69-32(4)23-34-29-65(21-18-41(34)55)35-14-15-43(46(24-35)68-5)61-51-58-27-39(53)49(63-51)38-26-57-42-11-7-6-10-36(38)42/h6-15,22,24-28,30,32-34,41,56-57H,16-21,23,29,55H2,1-5H3,(H,58,61,63)(H2,59,60,62,64).

What are the key properties of 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1005.09 g/mol, XLogP of 10.93, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[1-[4-amino-1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-3-yl]propan-2-yloxy]-5-methyl-4-piperidin-4-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123700970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).