tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate

C32H35N7O3 — CID 163866101

IUPACtert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate
SMILESCc1cnc(N[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C32H35N7O3/c1-18-16-33-30(35-24-14-15-25(24)36-31(40)41-32(4,5)6)37-28(18)23-17-39(21-10-8-7-9-11-21)29-22(23)12-13-26(34-29)27-19(2)38-42-20(27)3/h7-13,16-17,24-25H,14-15H2,1-6H3,(H,36,40)(H,33,35,37)/t24-,25-/m0/s1
InChIKeyFVJCXIKKYDIIJC-DQEYMECFSA-N
MW565.68 g/mol
LogP6.53
Rot. Bonds6

About tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate

tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate (PubChem CID 163866101) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate
PubChem CID163866101
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate
SMILESCc1cnc(N[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C32H35N7O3/c1-18-16-33-30(35-24-14-15-25(24)36-31(40)41-32(4,5)6)37-28(18)23-17-39(21-10-8-7-9-11-21)29-22(23)12-13-26(34-29)27-19(2)38-42-20(27)3/h7-13,16-17,24-25H,14-15H2,1-6H3,(H,36,40)(H,33,35,37)/t24-,25-/m0/s1
InChIKeyFVJCXIKKYDIIJC-DQEYMECFSA-N
XLogP6.53
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
CID 163866100
(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 163692541
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
CID 163915513
cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide
CID 163596027
3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
CID 163663961
3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)
CID 163418965
2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 139336046
1-[2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]azetidin-3-ol
CID 139336035
3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-tert-butyl-4-methoxypiperidine-1-carboxylic acid
CID 139331563
azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624296
tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163990129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate (CID 163866101) is tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate is Cc1cnc(N[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate?
The InChIKey is FVJCXIKKYDIIJC-DQEYMECFSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-18-16-33-30(35-24-14-15-25(24)36-31(40)41-32(4,5)6)37-28(18)23-17-39(21-10-8-7-9-11-21)29-22(23)12-13-26(34-29)27-19(2)38-42-20(27)3/h7-13,16-17,24-25H,14-15H2,1-6H3,(H,36,40)(H,33,35,37)/t24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate has a molecular weight of 565.68 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 163866101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).