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

C26H34N8O3S — CID 155589700

IUPACtert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H34N8O3S/c1-16(33(6)25(36)37-26(3,4)5)23(35)31-19-9-12-34(15-19)22-13-21(29-17(2)30-22)32-24-28-14-20(38-24)18-7-10-27-11-8-18/h7-8,10-11,13-14,16,19H,9,12,15H2,1-6H3,(H,31,35)(H,28,29,30,32)/t16-,19-/m0/s1
InChIKeyXRCMMQIONOALJO-LPHOPBHVSA-N
MW538.68 g/mol
LogP4.00
Rot. Bonds7

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

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155589700) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID155589700
Molecular FormulaC26H34N8O3S
Molecular Weight538.68 g/mol
Exact Mass538.25
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H34N8O3S/c1-16(33(6)25(36)37-26(3,4)5)23(35)31-19-9-12-34(15-19)22-13-21(29-17(2)30-22)32-24-28-14-20(38-24)18-7-10-27-11-8-18/h7-8,10-11,13-14,16,19H,9,12,15H2,1-6H3,(H,31,35)(H,28,29,30,32)/t16-,19-/m0/s1
InChIKeyXRCMMQIONOALJO-LPHOPBHVSA-N
XLogP4.00
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 155589700) is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XRCMMQIONOALJO-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-16(33(6)25(36)37-26(3,4)5)23(35)31-19-9-12-34(15-19)22-13-21(29-17(2)30-22)32-24-28-14-20(38-24)18-7-10-27-11-8-18/h7-8,10-11,13-14,16,19H,9,12,15H2,1-6H3,(H,31,35)(H,28,29,30,32)/t16-,19-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 538.68 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155589700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).