N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H27N9O — CID 78888176

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC(C)C(NC(=O)N1CCN(c2ncnc3c2cnn3C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N9O/c1-14(2)18(19-26-16-6-4-5-7-17(16)27-19)28-22(32)31-10-8-30(9-11-31)21-15-12-25-29(3)20(15)23-13-24-21/h4-7,12-14,18H,8-11H2,1-3H3,(H,26,27)(H,28,32)
InChIKeyMXGMWYNRKLZAKP-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.47
Rot. Bonds4

About N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 78888176) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID78888176
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC(C)C(NC(=O)N1CCN(c2ncnc3c2cnn3C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N9O/c1-14(2)18(19-26-16-6-4-5-7-17(16)27-19)28-22(32)31-10-8-30(9-11-31)21-15-12-25-29(3)20(15)23-13-24-21/h4-7,12-14,18H,8-11H2,1-3H3,(H,26,27)(H,28,32)
InChIKeyMXGMWYNRKLZAKP-UHFFFAOYSA-N
XLogP2.47
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 78888251
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 17489095
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 31123680
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133270504
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 55877967
(2-methylfuran-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31123711
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 78888176) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is CC(C)C(NC(=O)N1CCN(c2ncnc3c2cnn3C)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is MXGMWYNRKLZAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c1-14(2)18(19-26-16-6-4-5-7-17(16)27-19)28-22(32)31-10-8-30(9-11-31)21-15-12-25-29(3)20(15)23-13-24-21/h4-7,12-14,18H,8-11H2,1-3H3,(H,26,27)(H,28,32).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 78888176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).