(4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one

C28H31ClN6O2 — CID 90159015

About (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one

(4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one (PubChem CID 90159015) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one
• PubChem CID: 90159015
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one
• SMILES: CC(=O)C[C@H](N(C)C)N1CCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H31ClN6O2/c1-18(36)15-23(33(2)3)34-14-13-20(16-34)35-26(29)24(25-27(30)31-17-32-28(25)35)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17,20,23H,13-16H2,1-3H3,(H2,30,31,32)/t20?,23-/m1/s1
• InChIKey: HXMQJGLJGOYGCO-GWQXNCQPSA-N
• XLogP: 5.24
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one?

The IUPAC name of (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one (CID 90159015) is (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one?

The canonical SMILES for (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one is CC(=O)C[C@H](N(C)C)N1CCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one?

The InChIKey is HXMQJGLJGOYGCO-GWQXNCQPSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-18(36)15-23(33(2)3)34-14-13-20(16-34)35-26(29)24(25-27(30)31-17-32-28(25)35)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17,20,23H,13-16H2,1-3H3,(H2,30,31,32)/t20?,23-/m1/s1.

What are the key properties of (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one?

(4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one has a molecular weight of 519.05 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 90159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).