N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide

C32H44N10O3S — CID 178063810

IUPACN-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide
SMILESCCC(C)(C)NC1CCC(Oc2nc(C)sc2C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(OC)n4)n4ncnc(N)c34)C2)CC1
InChIInChI=1S/C32H44N10O3S/c1-6-32(3,4)40-20-9-11-22(12-10-20)45-30-27(46-19(2)37-30)29(43)38-21-8-7-15-41(17-21)25-16-24(23-13-14-34-31(39-23)44-5)42-26(25)28(33)35-18-36-42/h13-14,16,18,20-22,40H,6-12,15,17H2,1-5H3,(H,38,43)(H2,33,35,36)/t20?,21-,22?/m1/s1
InChIKeyAUBQMHUTGIRUDN-ATKRNPRHSA-N
MW648.84 g/mol
LogP4.41
Rot. Bonds10

About N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide

N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide (PubChem CID 178063810) has the molecular formula C32H44N10O3S and a molecular weight of 648.84 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide
PubChem CID178063810
Molecular FormulaC32H44N10O3S
Molecular Weight648.84 g/mol
Exact Mass648.33
IUPAC NameN-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide
SMILESCCC(C)(C)NC1CCC(Oc2nc(C)sc2C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(OC)n4)n4ncnc(N)c34)C2)CC1
InChIInChI=1S/C32H44N10O3S/c1-6-32(3,4)40-20-9-11-22(12-10-20)45-30-27(46-19(2)37-30)29(43)38-21-8-7-15-41(17-21)25-16-24(23-13-14-34-31(39-23)44-5)42-26(25)28(33)35-18-36-42/h13-14,16,18,20-22,40H,6-12,15,17H2,1-5H3,(H,38,43)(H2,33,35,36)/t20?,21-,22?/m1/s1
InChIKeyAUBQMHUTGIRUDN-ATKRNPRHSA-N
XLogP4.41
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
CID 178063961
N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
CID 178063792
N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
CID 178063928
tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate
CID 178063864
N-[(3R)-1-[4-amino-7-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-1,2-thiazole-5-carboxamide
CID 178063820
methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
CID 178063981
N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
CID 178063916
4-amino-7-(2-methoxy-4-pyridinyl)-N-[4-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225283
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
4-amino-7-(2-methoxy-4-pyridinyl)-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225066
4-amino-7-(2-methoxy-4-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225265
tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate
CID 176961176

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide (CID 178063810) is N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide is CCC(C)(C)NC1CCC(Oc2nc(C)sc2C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(OC)n4)n4ncnc(N)c34)C2)CC1.
What is the InChIKey of N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide?
The InChIKey is AUBQMHUTGIRUDN-ATKRNPRHSA-N. The full InChI is InChI=1S/C32H44N10O3S/c1-6-32(3,4)40-20-9-11-22(12-10-20)45-30-27(46-19(2)37-30)29(43)38-21-8-7-15-41(17-21)25-16-24(23-13-14-34-31(39-23)44-5)42-26(25)28(33)35-18-36-42/h13-14,16,18,20-22,40H,6-12,15,17H2,1-5H3,(H,38,43)(H2,33,35,36)/t20?,21-,22?/m1/s1.
What are the key properties of N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide?
N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide has a molecular weight of 648.84 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178063810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).