N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

C20H23N7 — CID 30882084

IUPACN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1ccc2nc([C@H](C)Nc3nccc(-c4c(C)nn(C)c4C)n3)[nH]c2c1
InChIInChI=1S/C20H23N7/c1-11-6-7-15-17(10-11)24-19(23-15)13(3)22-20-21-9-8-16(25-20)18-12(2)26-27(5)14(18)4/h6-10,13H,1-5H3,(H,23,24)(H,21,22,25)/t13-/m0/s1
InChIKeyNNJXFFKVIXATHW-ZDUSSCGKSA-N
MW361.45 g/mol
LogP3.85
Rot. Bonds4

About N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 30882084) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID30882084
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1ccc2nc([C@H](C)Nc3nccc(-c4c(C)nn(C)c4C)n3)[nH]c2c1
InChIInChI=1S/C20H23N7/c1-11-6-7-15-17(10-11)24-19(23-15)13(3)22-20-21-9-8-16(25-20)18-12(2)26-27(5)14(18)4/h6-10,13H,1-5H3,(H,23,24)(H,21,22,25)/t13-/m0/s1
InChIKeyNNJXFFKVIXATHW-ZDUSSCGKSA-N
XLogP3.85
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 30882084) is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is Cc1ccc2nc([C@H](C)Nc3nccc(-c4c(C)nn(C)c4C)n3)[nH]c2c1.
What is the InChIKey of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is NNJXFFKVIXATHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N7/c1-11-6-7-15-17(10-11)24-19(23-15)13(3)22-20-21-9-8-16(25-20)18-12(2)26-27(5)14(18)4/h6-10,13H,1-5H3,(H,23,24)(H,21,22,25)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 361.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 30882084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).