N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

C31H41ClFN7 — CID 145178155

IUPACN-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(C/C(C=C(C)C)=C(Cl)/C=C(\C)Nc2cc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)ncn2)CC1
InChIInChI=1S/C31H41ClFN7/c1-8-38-9-11-39(12-10-38)18-25(13-20(2)3)26(32)14-22(6)36-30-17-28(34-19-35-30)24-15-27(33)31-29(16-24)40(21(4)5)23(7)37-31/h13-17,19,21H,8-12,18H2,1-7H3,(H,34,35,36)/b22-14+,26-25-
InChIKeyZPVCFRPSMMWISL-IKMQVZDESA-N
MW566.17 g/mol
LogP6.93
Rot. Bonds9

About N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 145178155) has the molecular formula C31H41ClFN7 and a molecular weight of 566.17 g/mol. Its IUPAC name is N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
PubChem CID145178155
Molecular FormulaC31H41ClFN7
Molecular Weight566.17 g/mol
Exact Mass565.31
IUPAC NameN-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(C/C(C=C(C)C)=C(Cl)/C=C(\C)Nc2cc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)ncn2)CC1
InChIInChI=1S/C31H41ClFN7/c1-8-38-9-11-39(12-10-38)18-25(13-20(2)3)26(32)14-22(6)36-30-17-28(34-19-35-30)24-15-27(33)31-29(16-24)40(21(4)5)23(7)37-31/h13-17,19,21H,8-12,18H2,1-7H3,(H,34,35,36)/b22-14+,26-25-
InChIKeyZPVCFRPSMMWISL-IKMQVZDESA-N
XLogP6.93
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.17
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 145178155) is N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCN(C/C(C=C(C)C)=C(Cl)/C=C(\C)Nc2cc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)ncn2)CC1.
What is the InChIKey of N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is ZPVCFRPSMMWISL-IKMQVZDESA-N. The full InChI is InChI=1S/C31H41ClFN7/c1-8-38-9-11-39(12-10-38)18-25(13-20(2)3)26(32)14-22(6)36-30-17-28(34-19-35-30)24-15-27(33)31-29(16-24)40(21(4)5)23(7)37-31/h13-17,19,21H,8-12,18H2,1-7H3,(H,34,35,36)/b22-14+,26-25-.
What are the key properties of N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 566.17 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-4-chloro-5-[(4-ethylpiperazin-1-yl)methyl]-7-methylocta-2,4,6-trien-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 145178155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).