N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C39H46N14O2S2 — CID 167595544

IUPACN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27N7O2S.C17H19N7S/c1-14-25-18(28-20-24-12-17(32-20)15-5-8-23-9-6-15)11-19(26-14)29-10-7-16(13-29)27-21(30)31-22(2,3)4;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12/h5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23)/t16-;13-/m00/s1
InChIKeyIZZPMBMKVGQLEH-HQUXEWOTSA-N
MW807.03 g/mol
LogP6.74
Rot. Bonds9

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 167595544) has the molecular formula C39H46N14O2S2 and a molecular weight of 807.03 g/mol. Its IUPAC name is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID167595544
Molecular FormulaC39H46N14O2S2
Molecular Weight807.03 g/mol
Exact Mass806.34
IUPAC NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27N7O2S.C17H19N7S/c1-14-25-18(28-20-24-12-17(32-20)15-5-8-23-9-6-15)11-19(26-14)29-10-7-16(13-29)27-21(30)31-22(2,3)4;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12/h5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23)/t16-;13-/m00/s1
InChIKeyIZZPMBMKVGQLEH-HQUXEWOTSA-N
XLogP6.74
TPSA198.01 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

Tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 170725942
Tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
CID 175990920
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147378
tert-butyl N-[(E)-3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate
CID 15980474
Tert-butyl 4-[2-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 24829526
Tert-butyl 4-[4-(4-methylpiperazin-1-yl)-6-[[5-(2-methyl-4-pyridinyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 59145045
tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate
CID 73210667
tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 155589618
tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 155589633
(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 155589648
tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide
CID 155589655
tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155589665

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 167595544) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IZZPMBMKVGQLEH-HQUXEWOTSA-N. The full InChI is InChI=1S/C22H27N7O2S.C17H19N7S/c1-14-25-18(28-20-24-12-17(32-20)15-5-8-23-9-6-15)11-19(26-14)29-10-7-16(13-29)27-21(30)31-22(2,3)4;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12/h5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23)/t16-;13-/m00/s1.
What are the key properties of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 807.03 g/mol, XLogP of 6.74, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167595544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).