4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C27H27F2N9 — CID 122630398

IUPAC4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCC(C)N1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C27H27F2N9/c1-16(2)37-14-21(18-10-19(28)13-20(29)11-18)25(15-37)38-24-5-4-17(12-23(24)34-35-38)22-6-8-30-27(32-22)33-26-7-9-31-36(26)3/h4-13,16,21,25H,14-15H2,1-3H3,(H,30,32,33)/t21-,25?/m0/s1
InChIKeyUECKULFFTZTBNI-BWDMCYIDSA-N
MW515.57 g/mol
LogP4.69
Rot. Bonds6

About 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 122630398) has the molecular formula C27H27F2N9 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID122630398
Molecular FormulaC27H27F2N9
Molecular Weight515.57 g/mol
Exact Mass515.24
IUPAC Name4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCC(C)N1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C27H27F2N9/c1-16(2)37-14-21(18-10-19(28)13-20(29)11-18)25(15-37)38-24-5-4-17(12-23(24)34-35-38)22-6-8-30-27(32-22)33-26-7-9-31-36(26)3/h4-13,16,21,25H,14-15H2,1-3H3,(H,30,32,33)/t21-,25?/m0/s1
InChIKeyUECKULFFTZTBNI-BWDMCYIDSA-N
XLogP4.69
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[(3,3-difluorocyclobutyl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219151
4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 130453190
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
4-[3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217024
6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-isoindol-1-ol
CID 163423794
(1R)-2-methyl-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 118216904
cyclohexyl-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 123632329
N-(2-methylpyrazol-3-yl)-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118209522
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
4-[3-(4-fluoro-2-methylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 129190620

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 122630398) is 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CC(C)N1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is UECKULFFTZTBNI-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H27F2N9/c1-16(2)37-14-21(18-10-19(28)13-20(29)11-18)25(15-37)38-24-5-4-17(12-23(24)34-35-38)22-6-8-30-27(32-22)33-26-7-9-31-36(26)3/h4-13,16,21,25H,14-15H2,1-3H3,(H,30,32,33)/t21-,25?/m0/s1.
What are the key properties of 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 515.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 122630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).