cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide

C40H53N11O4 — CID 177347977

About cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide

cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide (PubChem CID 177347977) has the molecular formula C40H53N11O4 and a molecular weight of 751.94 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide.

Molecular Properties

• Compound Name: cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
• PubChem CID: 177347977
• Molecular Formula: C40H53N11O4
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.43
• IUPAC Name: cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCOCC4)n3)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1
• InChI: InChI=1S/C36H47N11O3.C4H6O/c1-4-30-34-26(18-40-47(34)24-20-45(21-24)19-23-7-5-10-28(41-23)36(49)46-13-15-50-16-14-46)25-8-6-9-27(33(25)44(30)3)43-29(17-31(37)39-2)32(38)35(48)42-22-11-12-22;5-3-4-1-2-4/h5-10,17-18,22,24,30,39,43H,4,11-16,19-21,37-38H2,1-3H3,(H,42,48);3-4H,1-2H2/b31-17+,32-29+
• InChIKey: ZEKJSPGKFYWCFU-PBORGUKVSA-N
• XLogP: 2.85
• TPSA: 189.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The IUPAC name of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide (CID 177347977) is cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide.

What is the SMILES notation for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The canonical SMILES for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide is CCC1c2c(cnn2C2CN(Cc3cccc(C(=O)N4CCOCC4)n3)C2)-c2cccc(NC(/C=C(\N)NC)=C(/N)C(=O)NC3CC3)c2N1C.O=CC1CC1.

What is the InChIKey of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

The InChIKey is ZEKJSPGKFYWCFU-PBORGUKVSA-N. The full InChI is InChI=1S/C36H47N11O3.C4H6O/c1-4-30-34-26(18-40-47(34)24-20-45(21-24)19-23-7-5-10-28(41-23)36(49)46-13-15-50-16-14-46)25-8-6-9-27(33(25)44(30)3)43-29(17-31(37)39-2)32(38)35(48)42-22-11-12-22;5-3-4-1-2-4/h5-10,17-18,22,24,30,39,43H,4,11-16,19-21,37-38H2,1-3H3,(H,42,48);3-4H,1-2H2/b31-17+,32-29+;.

What are the key properties of cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide?

cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide has a molecular weight of 751.94 g/mol, XLogP of 2.85, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide is sourced from PubChem (CID 177347977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).