2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

C20H26N8O2S — CID 156903125

IUPAC2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CCC4)CC3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H26N8O2S/c1-14-13-18(26-25-14)23-19-16-5-2-3-6-17(16)22-20(24-19)21-15-7-11-28(12-8-15)31(29,30)27-9-4-10-27/h2-3,5-6,13,15H,4,7-12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyRQCJIHVVUJFTTF-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.23
Rot. Bonds6

About 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (PubChem CID 156903125) has the molecular formula C20H26N8O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
PubChem CID156903125
Molecular FormulaC20H26N8O2S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Name2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CCC4)CC3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H26N8O2S/c1-14-13-18(26-25-14)23-19-16-5-2-3-6-17(16)22-20(24-19)21-15-7-11-28(12-8-15)31(29,30)27-9-4-10-27/h2-3,5-6,13,15H,4,7-12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyRQCJIHVVUJFTTF-UHFFFAOYSA-N
XLogP2.23
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146644843
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 146644999
2-N-(2-fluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 170946131
2-N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 166774132
3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 166769909
N-(5-methyl-1H-pyrazol-3-yl)-2-piperazin-1-ylquinazolin-4-amine
CID 11990505
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(3-phenylphenyl)quinazoline-2,4-diamine
CID 10178621
1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 166770167
2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine
CID 20604329
2-N-[(3-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 170000713
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,4-diamine
CID 177020193
3-[[7-(1-cyclopropylpyrazol-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166769873

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (CID 156903125) is 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is Cc1cc(Nc2nc(NC3CCN(S(=O)(=O)N4CCC4)CC3)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The InChIKey is RQCJIHVVUJFTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-14-13-18(26-25-14)23-19-16-5-2-3-6-17(16)22-20(24-19)21-15-7-11-28(12-8-15)31(29,30)27-9-4-10-27/h2-3,5-6,13,15H,4,7-12H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine has a molecular weight of 442.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 156903125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).