(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide

C32H40N6O2 — CID 131632972

About (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide

(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide (PubChem CID 131632972) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide
• PubChem CID: 131632972
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide
• SMILES: CC(C)C[C@H](NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C
• InChI: InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,12-15,18H2,1-4H3,(H2,33,34,35)/t23?,24?,28-/m0/s1
• InChIKey: KOBNNQXCSZBAFN-ZWGPAORLSA-N
• XLogP: 6.05
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide?

The IUPAC name of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide (CID 131632972) is (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide.

What is the SMILES notation for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide?

The canonical SMILES for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide is CC(C)C[C@H](NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C.

What is the InChIKey of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide?

The InChIKey is KOBNNQXCSZBAFN-ZWGPAORLSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,12-15,18H2,1-4H3,(H2,33,34,35)/t23?,24?,28-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide?

(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide has a molecular weight of 540.71 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-N,N,4-trimethylpentanamide is sourced from PubChem (CID 131632972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).