5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H36ClN7O4S — CID 165046264

About 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 165046264) has the molecular formula C27H36ClN7O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 165046264
• Molecular Formula: C27H36ClN7O4S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.22
• IUPAC Name: 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(N[C@H]2CCOC2)c2c(Cl)c[nH]c2n1
• InChI: InChI=1S/C27H36ClN7O4S/c1-38-23-15-20(40(36,37)35-12-7-19(8-13-35)34-10-3-2-4-11-34)5-6-22(23)31-27-32-25-24(21(28)16-29-25)26(33-27)30-18-9-14-39-17-18/h5-6,15-16,18-19H,2-4,7-14,17H2,1H3,(H3,29,30,31,32,33)/t18-/m0/s1
• InChIKey: WNUWUDRFTCDDTI-SFHVURJKSA-N
• XLogP: 4.20
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 165046264) is 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(N[C@H]2CCOC2)c2c(Cl)c[nH]c2n1.

What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is WNUWUDRFTCDDTI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H36ClN7O4S/c1-38-23-15-20(40(36,37)35-12-7-19(8-13-35)34-10-3-2-4-11-34)5-6-22(23)31-27-32-25-24(21(28)16-29-25)26(33-27)30-18-9-14-39-17-18/h5-6,15-16,18-19H,2-4,7-14,17H2,1H3,(H3,29,30,31,32,33)/t18-/m0/s1.

What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 590.15 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 165046264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).