4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide

About 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide

4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide (PubChem CID 67076185) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide.

Molecular Properties

Compound Name	4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
PubChem CID	67076185
Molecular Formula	C30H35F2N7O3
Molecular Weight	579.65 g/mol
Exact Mass	579.28
IUPAC Name	4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
SMILES	COc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CC1c1ccccc1)CC(F)(F)C(=O)N2C
InChI	InChI=1S/C30H35F2N7O3/c1-37(2)14-8-13-33-27(40)20-11-12-22(25(15-20)42-4)35-29-34-17-24-26(36-29)39(18-30(31,32)28(41)38(24)3)23-16-21(23)19-9-6-5-7-10-19/h5-7,9-12,15,17,21,23H,8,13-14,16,18H2,1-4H3,(H,33,40)(H,34,35,36)
InChIKey	IWZPVFATWJHPPC-UHFFFAOYSA-N
XLogP	3.88
TPSA	102.93 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?

The IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide (CID 67076185) is 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide is COc1cc(C(=O)NCCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CC1c1ccccc1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?

The InChIKey is IWZPVFATWJHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-37(2)14-8-13-33-27(40)20-11-12-22(25(15-20)42-4)35-29-34-17-24-26(36-29)39(18-30(31,32)28(41)38(24)3)23-16-21(23)19-9-6-5-7-10-19/h5-7,9-12,15,17,21,23H,8,13-14,16,18H2,1-4H3,(H,33,40)(H,34,35,36).

What are the key properties of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide?

4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide has a molecular weight of 579.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide is sourced from PubChem (CID 67076185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).