N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

About N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (PubChem CID 167076398) has the molecular formula C28H37FN8 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name	N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
PubChem CID	167076398
Molecular Formula	C28H37FN8
Molecular Weight	504.66 g/mol
Exact Mass	504.31
IUPAC Name	N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILES	C=N/C(=C\C=C(/C)CN1CCN(CC)CC1)Nc1ncc(F)c(-c2ccc3nn(C)c(C(C)C)c3c2)n1
InChI	InChI=1S/C28H37FN8/c1-7-36-12-14-37(15-13-36)18-20(4)8-11-25(30-5)32-28-31-17-23(29)26(33-28)21-9-10-24-22(16-21)27(19(2)3)35(6)34-24/h8-11,16-17,19H,5,7,12-15,18H2,1-4,6H3,(H,31,32,33)/b20-8+,25-11+
InChIKey	FXBFDXWRQHFATC-ORSMWMDZSA-N
XLogP	4.83
TPSA	74.47 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (CID 167076398) is N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is C=N/C(=C\C=C(/C)CN1CCN(CC)CC1)Nc1ncc(F)c(-c2ccc3nn(C)c(C(C)C)c3c2)n1.

What is the InChIKey of N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

The InChIKey is FXBFDXWRQHFATC-ORSMWMDZSA-N. The full InChI is InChI=1S/C28H37FN8/c1-7-36-12-14-37(15-13-36)18-20(4)8-11-25(30-5)32-28-31-17-23(29)26(33-28)21-9-10-24-22(16-21)27(19(2)3)35(6)34-24/h8-11,16-17,19H,5,7,12-15,18H2,1-4,6H3,(H,31,32,33)/b20-8+,25-11+.

What are the key properties of N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?

N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 504.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 167076398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).