acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane

C35H51N5O4 — CID 172621359

About acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane

acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane (PubChem CID 172621359) has the molecular formula C35H51N5O4 and a molecular weight of 605.82 g/mol. Its IUPAC name is acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane.

Molecular Properties

• Compound Name: acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane
• PubChem CID: 172621359
• Molecular Formula: C35H51N5O4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.39
• IUPAC Name: acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane
• SMILES: CC.CC=O.CCC(C)C.Cc1c(N2CCOCC2)oc2cc(Nc3ncc4cc(C)n(C5CCCC5)c4n3)ccc2c1=O
• InChI: InChI=1S/C26H29N5O3.C5H12.C2H4O.C2H6/c1-16-13-18-15-27-26(29-24(18)31(16)20-5-3-4-6-20)28-19-7-8-21-22(14-19)34-25(17(2)23(21)32)30-9-11-33-12-10-30;1-4-5(2)3;1-2-3;1-2/h7-8,13-15,20H,3-6,9-12H2,1-2H3,(H,27,28,29);5H,4H2,1-3H3;2H,1H3;1-2H3
• InChIKey: PZHTVBYMHQPUJT-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane?

The IUPAC name of acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane (CID 172621359) is acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane.

What is the SMILES notation for acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane?

The canonical SMILES for acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane is CC.CC=O.CCC(C)C.Cc1c(N2CCOCC2)oc2cc(Nc3ncc4cc(C)n(C5CCCC5)c4n3)ccc2c1=O.

What is the InChIKey of acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane?

The InChIKey is PZHTVBYMHQPUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C5H12.C2H4O.C2H6/c1-16-13-18-15-27-26(29-24(18)31(16)20-5-3-4-6-20)28-19-7-8-21-22(14-19)34-25(17(2)23(21)32)30-9-11-33-12-10-30;1-4-5(2)3;1-2-3;1-2/h7-8,13-15,20H,3-6,9-12H2,1-2H3,(H,27,28,29);5H,4H2,1-3H3;2H,1H3;1-2H3.

What are the key properties of acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane?

acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane has a molecular weight of 605.82 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane is sourced from PubChem (CID 172621359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).