2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C19H20N8 — CID 86694730

IUPAC2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H20N8/c1-11(13-4-5-14-16(8-13)22-10-21-14)23-19-20-7-6-17(25-19)24-18-9-15(26-27-18)12-2-3-12/h4-12H,2-3H2,1H3,(H,21,22)(H3,20,23,24,25,26,27)/t11-/m0/s1
InChIKeyDXUVJKCCXSAUKZ-NSHDSACASA-N
MW360.43 g/mol
LogP3.87
Rot. Bonds6

About 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 86694730) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID86694730
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H20N8/c1-11(13-4-5-14-16(8-13)22-10-21-14)23-19-20-7-6-17(25-19)24-18-9-15(26-27-18)12-2-3-12/h4-12H,2-3H2,1H3,(H,21,22)(H3,20,23,24,25,26,27)/t11-/m0/s1
InChIKeyDXUVJKCCXSAUKZ-NSHDSACASA-N
XLogP3.87
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 86694730) is 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is DXUVJKCCXSAUKZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N8/c1-11(13-4-5-14-16(8-13)22-10-21-14)23-19-20-7-6-17(25-19)24-18-9-15(26-27-18)12-2-3-12/h4-12H,2-3H2,1H3,(H,21,22)(H3,20,23,24,25,26,27)/t11-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 360.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 86694730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).