3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide

C27H31N9O3 — CID 53239988

About 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide (PubChem CID 53239988) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
• PubChem CID: 53239988
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ncccc1Nc1nc(Nc2cc3c(cc2OC)CCCN3C(=O)CN(C)C)nc2[nH]ccc12
• InChI: InChI=1S/C27H31N9O3/c1-28-26(38)23-18(8-5-10-29-23)31-25-17-9-11-30-24(17)33-27(34-25)32-19-14-20-16(13-21(19)39-4)7-6-12-36(20)22(37)15-35(2)3/h5,8-11,13-14H,6-7,12,15H2,1-4H3,(H,28,38)(H3,30,31,32,33,34)
• InChIKey: OBMZKUNRGPCSLT-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide (CID 53239988) is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide is CNC(=O)c1ncccc1Nc1nc(Nc2cc3c(cc2OC)CCCN3C(=O)CN(C)C)nc2[nH]ccc12.

What is the InChIKey of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The InChIKey is OBMZKUNRGPCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-28-26(38)23-18(8-5-10-29-23)31-25-17-9-11-30-24(17)33-27(34-25)32-19-14-20-16(13-21(19)39-4)7-6-12-36(20)22(37)15-35(2)3/h5,8-11,13-14H,6-7,12,15H2,1-4H3,(H,28,38)(H3,30,31,32,33,34).

What are the key properties of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 53239988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).