[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol

C22H23N9O — CID 177157366

IUPAC[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol
SMILESCn1nc(-c2ccc(N3CC(CO)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C22H23N9O/c1-30-22(26-17-5-2-15(3-6-17)18-8-9-24-21(23)27-18)28-20(29-30)16-4-7-19(25-10-16)31-11-14(12-31)13-32/h2-10,14,32H,11-13H2,1H3,(H2,23,24,27)(H,26,28,29)
InChIKeyWZWUTEJOGMDDJC-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.09
Rot. Bonds6

About [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol

[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol (PubChem CID 177157366) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol
PubChem CID177157366
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol
SMILESCn1nc(-c2ccc(N3CC(CO)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C22H23N9O/c1-30-22(26-17-5-2-15(3-6-17)18-8-9-24-21(23)27-18)28-20(29-30)16-4-7-19(25-10-16)31-11-14(12-31)13-32/h2-10,14,32H,11-13H2,1H3,(H2,23,24,27)(H,26,28,29)
InChIKeyWZWUTEJOGMDDJC-UHFFFAOYSA-N
XLogP2.09
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157296
4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157522
4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157340
1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 177157274
4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157044
3-fluoro-4-[2-fluoro-4-[[2-methyl-5-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
CID 177157676
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
4-[4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 177157318
(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol
CID 177157461
5-[6-[(1S,5R)-6-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-amine;molecular hydrogen
CID 177157321
5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine
CID 177157271
5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 177157108

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol?
The IUPAC name of [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol (CID 177157366) is [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol?
The canonical SMILES for [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol is Cn1nc(-c2ccc(N3CC(CO)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1.
What is the InChIKey of [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol?
The InChIKey is WZWUTEJOGMDDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O/c1-30-22(26-17-5-2-15(3-6-17)18-8-9-24-21(23)27-18)28-20(29-30)16-4-7-19(25-10-16)31-11-14(12-31)13-32/h2-10,14,32H,11-13H2,1H3,(H2,23,24,27)(H,26,28,29).
What are the key properties of [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol?
[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol has a molecular weight of 429.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol is sourced from PubChem (CID 177157366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).