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

C24H26FN9O — CID 177157318

IUPAC4-[4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1OCCN1CCCC1
InChIInChI=1S/C24H26FN9O/c1-33-24(31-22(32-33)17-5-7-21(25)28-15-17)30-19-6-4-16(18-8-9-27-23(26)29-18)14-20(19)35-13-12-34-10-2-3-11-34/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,29)(H,30,31,32)
InChIKeyAFZOKCXCGCEVSR-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.27
Rot. Bonds8

About 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

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 (PubChem CID 177157318) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID177157318
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name4-[4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1OCCN1CCCC1
InChIInChI=1S/C24H26FN9O/c1-33-24(31-22(32-33)17-5-7-21(25)28-15-17)30-19-6-4-16(18-8-9-27-23(26)29-18)14-20(19)35-13-12-34-10-2-3-11-34/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,29)(H,30,31,32)
InChIKeyAFZOKCXCGCEVSR-UHFFFAOYSA-N
XLogP3.27
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 177157517
5-(6-fluoro-3-pyridinyl)-N-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-(2-methoxyethoxy)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 177157470
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-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157044
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
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
3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
CID 177157471
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
6-[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-amine
CID 66624909
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
5-bromo-4-(2-piperidin-1-ylethoxy)pyrimidin-2-amine
CID 80870583
5-bromo-2-fluoropyridine;5-bromo-2-(2-piperidin-1-ylethoxy)pyridine
CID 159099141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(-c2ccc(F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1OCCN1CCCC1.
What is the InChIKey of 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?
The InChIKey is AFZOKCXCGCEVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-33-24(31-22(32-33)17-5-7-21(25)28-15-17)30-19-6-4-16(18-8-9-27-23(26)29-18)14-20(19)35-13-12-34-10-2-3-11-34/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,29)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 475.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).