[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone

C34H45N7O — CID 172692535

About [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone

[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone (PubChem CID 172692535) has the molecular formula C34H45N7O and a molecular weight of 567.78 g/mol. Its IUPAC name is [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone
• PubChem CID: 172692535
• Molecular Formula: C34H45N7O
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.37
• IUPAC Name: [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone
• SMILES: Cc1cccc(Nc2ncnc3cnc(NC4CCC(C(=O)C56C(N7CCCC7)C(C)CCC5C6(C)C)CC4)nc23)c1
• InChI: InChI=1S/C34H45N7O/c1-21-8-7-9-25(18-21)38-31-28-26(36-20-37-31)19-35-32(40-28)39-24-13-11-23(12-14-24)30(42)34-27(33(34,3)4)15-10-22(2)29(34)41-16-5-6-17-41/h7-9,18-20,22-24,27,29H,5-6,10-17H2,1-4H3,(H,35,39,40)(H,36,37,38)
• InChIKey: BWKIOPBXAGRLHQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone?

The IUPAC name of [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone (CID 172692535) is [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone.

What is the SMILES notation for [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone?

The canonical SMILES for [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone is Cc1cccc(Nc2ncnc3cnc(NC4CCC(C(=O)C56C(N7CCCC7)C(C)CCC5C6(C)C)CC4)nc23)c1.

What is the InChIKey of [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone?

The InChIKey is BWKIOPBXAGRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O/c1-21-8-7-9-25(18-21)38-31-28-26(36-20-37-31)19-35-32(40-28)39-24-13-11-23(12-14-24)30(42)34-27(33(34,3)4)15-10-22(2)29(34)41-16-5-6-17-41/h7-9,18-20,22-24,27,29H,5-6,10-17H2,1-4H3,(H,35,39,40)(H,36,37,38).

What are the key properties of [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone?

[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone has a molecular weight of 567.78 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone is sourced from PubChem (CID 172692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).