N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C28H34F2N8 — CID 118859812

IUPACN-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN([C@H](C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H34F2N8/c1-6-36-9-11-37(12-10-36)18(4)20-7-8-25(31-15-20)34-28-32-16-23(30)26(35-28)21-13-22(29)27-24(14-21)38(17(2)3)19(5)33-27/h7-8,13-18H,6,9-12H2,1-5H3,(H,31,32,34,35)/t18-/m1/s1
InChIKeyUTLUWZVKXVVIDW-GOSISDBHSA-N
MW520.63 g/mol
LogP5.50
Rot. Bonds7

About N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859812) has the molecular formula C28H34F2N8 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118859812
Molecular FormulaC28H34F2N8
Molecular Weight520.63 g/mol
Exact Mass520.29
IUPAC NameN-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN([C@H](C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H34F2N8/c1-6-36-9-11-37(12-10-36)18(4)20-7-8-25(31-15-20)34-28-32-16-23(30)26(35-28)21-13-22(29)27-24(14-21)38(17(2)3)19(5)33-27/h7-8,13-18H,6,9-12H2,1-5H3,(H,31,32,34,35)/t18-/m1/s1
InChIKeyUTLUWZVKXVVIDW-GOSISDBHSA-N
XLogP5.50
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859812) is N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCN([C@H](C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is UTLUWZVKXVVIDW-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34F2N8/c1-6-36-9-11-37(12-10-36)18(4)20-7-8-25(31-15-20)34-28-32-16-23(30)26(35-28)21-13-22(29)27-24(14-21)38(17(2)3)19(5)33-27/h7-8,13-18H,6,9-12H2,1-5H3,(H,31,32,34,35)/t18-/m1/s1.
What are the key properties of N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 520.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).