N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide

C23H25FN8O2 — CID 56947430

IUPACN-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5c(F)cccc54)CC3)ncnc21
InChIInChI=1S/C23H25FN8O2/c1-30-19-18(28-21(30)22(33)25-11-13-5-6-13)20(27-12-26-19)31-9-7-14(8-10-31)32-16-4-2-3-15(24)17(16)29-23(32)34/h2-4,12-14H,5-11H2,1H3,(H,25,33)(H,29,34)
InChIKeyUBXKTDHRZWTIMI-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.13
Rot. Bonds5

About N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide

N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide (PubChem CID 56947430) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide
PubChem CID56947430
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC NameN-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5c(F)cccc54)CC3)ncnc21
InChIInChI=1S/C23H25FN8O2/c1-30-19-18(28-21(30)22(33)25-11-13-5-6-13)20(27-12-26-19)31-9-7-14(8-10-31)32-16-4-2-3-15(24)17(16)29-23(32)34/h2-4,12-14H,5-11H2,1H3,(H,25,33)(H,29,34)
InChIKeyUBXKTDHRZWTIMI-UHFFFAOYSA-N
XLogP2.13
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide (CID 56947430) is N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide is Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5c(F)cccc54)CC3)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide?
The InChIKey is UBXKTDHRZWTIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-30-19-18(28-21(30)22(33)25-11-13-5-6-13)20(27-12-26-19)31-9-7-14(8-10-31)32-16-4-2-3-15(24)17(16)29-23(32)34/h2-4,12-14H,5-11H2,1H3,(H,25,33)(H,29,34).
What are the key properties of N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide?
N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide is sourced from PubChem (CID 56947430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).