cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide

C39H51FN10O3 — CID 177348798

About cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide

cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 177348798) has the molecular formula C39H51FN10O3 and a molecular weight of 726.90 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 177348798
• Molecular Formula: C39H51FN10O3
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.41
• IUPAC Name: cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N(C)C)c3F)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1
• InChI: InChI=1S/C35H45FN10O2.C4H6O/c1-6-28-33-25(16-40-46(33)22-18-45(19-22)17-20-9-7-11-24(30(20)36)35(48)43(3)4)23-10-8-12-26(32(23)44(28)5)42-27(15-29(37)39-2)31(38)34(47)41-21-13-14-21;5-3-4-1-2-4/h7-12,15-16,21-22,28,39,42H,6,13-14,17-19,37-38H2,1-5H3,(H,41,47);3-4H,1-2H2/b29-15+,31-27+
• InChIKey: GFPNBYSPBCPQNQ-SSNBLEFTSA-N
• XLogP: 3.82
• TPSA: 166.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide (CID 177348798) is cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide is CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N(C)C)c3F)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1.

What is the InChIKey of cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide?

The InChIKey is GFPNBYSPBCPQNQ-SSNBLEFTSA-N. The full InChI is InChI=1S/C35H45FN10O2.C4H6O/c1-6-28-33-25(16-40-46(33)22-18-45(19-22)17-20-9-7-11-24(30(20)36)35(48)43(3)4)23-10-8-12-26(32(23)44(28)5)42-27(15-29(37)39-2)31(38)34(47)41-21-13-14-21;5-3-4-1-2-4/h7-12,15-16,21-22,28,39,42H,6,13-14,17-19,37-38H2,1-5H3,(H,41,47);3-4H,1-2H2/b29-15+,31-27+;.

What are the key properties of cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide?

cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 726.90 g/mol, XLogP of 3.82, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 177348798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).