tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C33H41FN8O3 — CID 144859365

IUPACtert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3F)CC2)cc1
InChIInChI=1S/C33H41FN8O3/c1-33(2,3)45-32(43)41-14-7-8-24(22-41)36-30-28(34)31(38-29(37-30)26-20-35-42-15-6-5-9-27(26)42)40-18-16-39(17-19-40)21-23-10-12-25(44-4)13-11-23/h5-6,9-13,15,20,24H,7-8,14,16-19,21-22H2,1-4H3,(H,36,37,38)/t24-/m1/s1
InChIKeyXVTZEYVYXFUPSN-XMMPIXPASA-N
MW616.74 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 144859365) has the molecular formula C33H41FN8O3 and a molecular weight of 616.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID144859365
Molecular FormulaC33H41FN8O3
Molecular Weight616.74 g/mol
Exact Mass616.33
IUPAC Nametert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3F)CC2)cc1
InChIInChI=1S/C33H41FN8O3/c1-33(2,3)45-32(43)41-14-7-8-24(22-41)36-30-28(34)31(38-29(37-30)26-20-35-42-15-6-5-9-27(26)42)40-18-16-39(17-19-40)21-23-10-12-25(44-4)13-11-23/h5-6,9-13,15,20,24H,7-8,14,16-19,21-22H2,1-4H3,(H,36,37,38)/t24-/m1/s1
InChIKeyXVTZEYVYXFUPSN-XMMPIXPASA-N
XLogP5.07
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555167
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-2-(4-methoxyphenyl)-pyrazolo[1,5-alpha]pyridin-5-amine
CID 9847463
3-[2-(cyclopentylamino)-4-pyrimidinyl]-N-isopropyl-2-(4-methoxyphenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10114289
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 78322880
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 90371698
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
CID 91801030
US9670208, Example 403 4-(3-(3-fluoro-4-methoxybenzyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 118216488
1-[2-[4-(5-Methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 144859365) is tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is COc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3F)CC2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is XVTZEYVYXFUPSN-XMMPIXPASA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-33(2,3)45-32(43)41-14-7-8-24(22-41)36-30-28(34)31(38-29(37-30)26-20-35-42-15-6-5-9-27(26)42)40-18-16-39(17-19-40)21-23-10-12-25(44-4)13-11-23/h5-6,9-13,15,20,24H,7-8,14,16-19,21-22H2,1-4H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 616.74 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144859365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).