tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate

C28H33N9O3 — CID 68815651

IUPACtert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate
SMILESCc1cc(Nc2cc(/C=C/CNC(=O)OC(C)(C)C)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C28H33N9O3/c1-18-15-25(35-34-18)32-24-16-19(9-7-13-30-27(38)39-28(2,3)4)31-26(33-24)37-14-8-11-22(37)23-17-21(36-40-23)20-10-5-6-12-29-20/h5-7,9-10,12,15-17,22H,8,11,13-14H2,1-4H3,(H,30,38)(H2,31,32,33,34,35)/b9-7+/t22-/m0/s1
InChIKeyYRBAZGPSBCIXMC-GLJAUCNMSA-N
MW543.63 g/mol
LogP5.18
Rot. Bonds8

About tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate (PubChem CID 68815651) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate
PubChem CID68815651
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Nametert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate
SMILESCc1cc(Nc2cc(/C=C/CNC(=O)OC(C)(C)C)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C28H33N9O3/c1-18-15-25(35-34-18)32-24-16-19(9-7-13-30-27(38)39-28(2,3)4)31-26(33-24)37-14-8-11-22(37)23-17-21(36-40-23)20-10-5-6-12-29-20/h5-7,9-10,12,15-17,22H,8,11,13-14H2,1-4H3,(H,30,38)(H2,31,32,33,34,35)/b9-7+/t22-/m0/s1
InChIKeyYRBAZGPSBCIXMC-GLJAUCNMSA-N
XLogP5.18
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate (CID 68815651) is tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate is Cc1cc(Nc2cc(/C=C/CNC(=O)OC(C)(C)C)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1.
What is the InChIKey of tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate?
The InChIKey is YRBAZGPSBCIXMC-GLJAUCNMSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-18-15-25(35-34-18)32-24-16-19(9-7-13-30-27(38)39-28(2,3)4)31-26(33-24)37-14-8-11-22(37)23-17-21(36-40-23)20-10-5-6-12-29-20/h5-7,9-10,12,15-17,22H,8,11,13-14H2,1-4H3,(H,30,38)(H2,31,32,33,34,35)/b9-7+/t22-/m0/s1.
What are the key properties of tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate has a molecular weight of 543.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 68815651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).