N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C30H37FN8O4 — CID 25218621

About N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218621) has the molecular formula C30H37FN8O4 and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218621
• Molecular Formula: C30H37FN8O4
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.29
• IUPAC Name: N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1
• InChI: InChI=1S/C30H37FN8O4/c1-18(2)38-10-12-39(13-11-38)20-5-7-25(26(15-20)43-3)35-30-36-27-22(8-9-32-27)28(37-30)34-24-6-4-19(31)14-23(24)29(42)33-16-21(41)17-40/h4-9,14-15,18,21,40-41H,10-13,16-17H2,1-3H3,(H,33,42)(H3,32,34,35,36,37)/t21-/m1/s1
• InChIKey: SAWLOYCVNOMZOQ-OAQYLSRUSA-N
• XLogP: 3.21
• TPSA: 150.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218621) is N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1.

What is the InChIKey of N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is SAWLOYCVNOMZOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37FN8O4/c1-18(2)38-10-12-39(13-11-38)20-5-7-25(26(15-20)43-3)35-30-36-27-22(8-9-32-27)28(37-30)34-24-6-4-19(31)14-23(24)29(42)33-16-21(41)17-40/h4-9,14-15,18,21,40-41H,10-13,16-17H2,1-3H3,(H,33,42)(H3,32,34,35,36,37)/t21-/m1/s1.

What are the key properties of N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 592.68 g/mol, XLogP of 3.21, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2,3-dihydroxypropyl]-5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).