N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

About N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 148788357) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
PubChem CID	148788357
Molecular Formula	C31H40N8O3
Molecular Weight	572.71 g/mol
Exact Mass	572.32
IUPAC Name	N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILES	CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)CC(=O)/C=C/CN(C)C)c1
InChI	InChI=1S/C31H40N8O3/c1-5-14-33-28-27(21-35-31(38-28)34-17-13-23-11-15-32-16-12-23)30(42)37-25-9-6-8-24(20-25)36-29(41)22(2)19-26(40)10-7-18-39(3)4/h6-12,15-16,20-22H,5,13-14,17-19H2,1-4H3,(H,36,41)(H,37,42)(H2,33,34,35,38)/b10-7+/t22-/m1/s1
InChIKey	OLRAYELZHBDDIT-HWWNHIDJSA-N
XLogP	4.25
TPSA	141.24 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 148788357) is N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)CC(=O)/C=C/CN(C)C)c1.

What is the InChIKey of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The InChIKey is OLRAYELZHBDDIT-HWWNHIDJSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-5-14-33-28-27(21-35-31(38-28)34-17-13-23-11-15-32-16-12-23)30(42)37-25-9-6-8-24(20-25)36-29(41)22(2)19-26(40)10-7-18-39(3)4/h6-12,15-16,20-22H,5,13-14,17-19H2,1-4H3,(H,36,41)(H,37,42)(H2,33,34,35,38)/b10-7+/t22-/m1/s1.

What are the key properties of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.25, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 148788357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).