tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate

C28H29ClFN9O2 — CID 118194545

IUPACtert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c([C@H](CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1
InChIInChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35)/t19-/m0/s1
InChIKeyDTYQVZAEXMEIBI-IBGZPJMESA-N
MW578.05 g/mol
LogP5.31
Rot. Bonds8

About tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate

tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (PubChem CID 118194545) has the molecular formula C28H29ClFN9O2 and a molecular weight of 578.05 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
PubChem CID118194545
Molecular FormulaC28H29ClFN9O2
Molecular Weight578.05 g/mol
Exact Mass577.21
IUPAC Nametert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c([C@H](CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1
InChIInChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35)/t19-/m0/s1
InChIKeyDTYQVZAEXMEIBI-IBGZPJMESA-N
XLogP5.31
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
Tert-butyl 6-(2-chloro-4-pyrimidin-5-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335738
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536071
(R)-9-(3-fluorobenzyl)-6-methyl-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-8,9-dihydro-1,2,2a1,6,8-pentaazabenzo[cd]azulen-7(6H)-one
CID 118146038
(R)-9-(4-fluorobenzyl)-6-methyl-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-8,9-dihydro-1,2,2a1,6,8-pentaazabenzo[cd]azulen-7(6H)-one
CID 118146213
4-(3-(4-chloro-3-fluorobenzyl)-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (CID 118194545) is tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is Cn1nccc1Nc1nccc(-c2cc(F)n3c([C@H](CNC(=O)OC(C)(C)C)Cc4ccc(Cl)cc4)nnc3c2)n1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The InChIKey is DTYQVZAEXMEIBI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29ClFN9O2/c1-28(2,3)41-27(40)32-16-19(13-17-5-7-20(29)8-6-17)25-37-36-24-15-18(14-22(30)39(24)25)21-9-11-31-26(34-21)35-23-10-12-33-38(23)4/h5-12,14-15,19H,13,16H2,1-4H3,(H,32,40)(H,31,34,35)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate has a molecular weight of 578.05 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is sourced from PubChem (CID 118194545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).