N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

C29H36FN9 — CID 122667329

IUPACN-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C29H36FN9/c1-19(2)39-20(3)35-29-24(30)12-21(13-26(29)39)25-14-27(34-18-33-25)36-28-16-31-22(15-32-28)17-37-8-10-38(11-9-37)23-6-4-5-7-23/h12-16,18-19,23H,4-11,17H2,1-3H3,(H,32,33,34,36)
InChIKeyLNUMMPBBRBTMNM-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.12
Rot. Bonds7

About N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667329) has the molecular formula C29H36FN9 and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
PubChem CID122667329
Molecular FormulaC29H36FN9
Molecular Weight529.67 g/mol
Exact Mass529.31
IUPAC NameN-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C29H36FN9/c1-19(2)39-20(3)35-29-24(30)12-21(13-26(29)39)25-14-27(34-18-33-25)36-28-16-31-22(15-32-28)17-37-8-10-38(11-9-37)23-6-4-5-7-23/h12-16,18-19,23H,4-11,17H2,1-3H3,(H,32,33,34,36)
InChIKeyLNUMMPBBRBTMNM-UHFFFAOYSA-N
XLogP5.12
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667329) is N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C.
What is the InChIKey of N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is LNUMMPBBRBTMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9/c1-19(2)39-20(3)35-29-24(30)12-21(13-26(29)39)25-14-27(34-18-33-25)36-28-16-31-22(15-32-28)17-37-8-10-38(11-9-37)23-6-4-5-7-23/h12-16,18-19,23H,4-11,17H2,1-3H3,(H,32,33,34,36).
What are the key properties of N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 529.67 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).