N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide

C28H36FN7O2 — CID 123522461

About N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 123522461) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 123522461
• Molecular Formula: C28H36FN7O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.29
• IUPAC Name: N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1c(NC(=O)N2CC(OC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(CN(C)C)CC3)cc12
• InChI: InChI=1S/C28H36FN7O2/c1-17(2)38-21-13-36(14-21)28(37)33-24-11-20(29)10-22(18(24)3)26-23-12-25(32-27(23)31-15-30-26)19-6-8-35(9-7-19)16-34(4)5/h6,10-12,15,17,21H,7-9,13-14,16H2,1-5H3,(H,33,37)(H,30,31,32)
• InChIKey: WAQIDUDKBOCZNV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 123522461) is N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1c(NC(=O)N2CC(OC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(CN(C)C)CC3)cc12.

What is the InChIKey of N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is WAQIDUDKBOCZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-17(2)38-21-13-36(14-21)28(37)33-24-11-20(29)10-22(18(24)3)26-23-12-25(32-27(23)31-15-30-26)19-6-8-35(9-7-19)16-34(4)5/h6,10-12,15,17,21H,7-9,13-14,16H2,1-5H3,(H,33,37)(H,30,31,32).

What are the key properties of N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[1-[(dimethylamino)methyl]-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 123522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).