2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

C22H20N8 — CID 86346643

IUPAC2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESc1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4nc[nH]c4c3)nc2c1
InChIInChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKeyDLCOOKRUECVLCI-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.98
Rot. Bonds5

About 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (PubChem CID 86346643) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
PubChem CID86346643
Molecular FormulaC22H20N8
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESc1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4nc[nH]c4c3)nc2c1
InChIInChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKeyDLCOOKRUECVLCI-UHFFFAOYSA-N
XLogP4.98
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (CID 86346643) is 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4nc[nH]c4c3)nc2c1.
What is the InChIKey of 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The InChIKey is DLCOOKRUECVLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30).
What are the key properties of 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine has a molecular weight of 396.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 86346643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).