(E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

About (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 170268802) has the molecular formula C27H39N9O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID	170268802
Molecular Formula	C27H39N9O2
Molecular Weight	521.67 g/mol
Exact Mass	521.32
IUPAC Name	(E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
SMILES	C=C(CC)Nc1nc(Nc2cc(NC(=O)/C=C/CN(C)C)c(N(C)CCN(C)C)cc2OC)ncc1C#N
InChI	InChI=1S/C27H39N9O2/c1-9-19(2)30-26-20(17-28)18-29-27(33-26)32-22-15-21(31-25(37)11-10-12-34(3)4)23(16-24(22)38-8)36(7)14-13-35(5)6/h10-11,15-16,18H,2,9,12-14H2,1,3-8H3,(H,31,37)(H2,29,30,32,33)/b11-10+
InChIKey	HAZNNWIAVYVBGH-ZHACJKMWSA-N
XLogP	3.49
TPSA	121.68 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (CID 170268802) is (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is C=C(CC)Nc1nc(Nc2cc(NC(=O)/C=C/CN(C)C)c(N(C)CCN(C)C)cc2OC)ncc1C#N.

What is the InChIKey of (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is HAZNNWIAVYVBGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H39N9O2/c1-9-19(2)30-26-20(17-28)18-29-27(33-26)32-22-15-21(31-25(37)11-10-12-34(3)4)23(16-24(22)38-8)36(7)14-13-35(5)6/h10-11,15-16,18H,2,9,12-14H2,1,3-8H3,(H,31,37)(H2,29,30,32,33)/b11-10+.

What are the key properties of (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 521.67 g/mol, XLogP of 3.49, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[[4-(but-1-en-2-ylamino)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 170268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).