tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C27H31N7O3 — CID 123219886

IUPACtert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1Nc1ncc2cncc(-c3c[nH]c4cc(C(N)=O)ccc34)c2n1
InChIInChI=1S/C27H31N7O3/c1-27(2,3)37-26(36)33-21-7-5-4-6-20(21)32-25-31-12-16-11-29-13-19(23(16)34-25)18-14-30-22-10-15(24(28)35)8-9-17(18)22/h8-14,20-21,30H,4-7H2,1-3H3,(H2,28,35)(H,33,36)(H,31,32,34)
InChIKeyIEIZFVDVCHBBDG-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 123219886) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID123219886
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Nametert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1Nc1ncc2cncc(-c3c[nH]c4cc(C(N)=O)ccc34)c2n1
InChIInChI=1S/C27H31N7O3/c1-27(2,3)37-26(36)33-21-7-5-4-6-20(21)32-25-31-12-16-11-29-13-19(23(16)34-25)18-14-30-22-10-15(24(28)35)8-9-17(18)22/h8-14,20-21,30H,4-7H2,1-3H3,(H2,28,35)(H,33,36)(H,31,32,34)
InChIKeyIEIZFVDVCHBBDG-UHFFFAOYSA-N
XLogP4.52
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[8-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 123968048
3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
CID 118283552
cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 118274748
cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 90037328
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide
CID 161158413
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199793
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 123219886) is tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCCC1Nc1ncc2cncc(-c3c[nH]c4cc(C(N)=O)ccc34)c2n1.
What is the InChIKey of tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is IEIZFVDVCHBBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-27(2,3)37-26(36)33-21-7-5-4-6-20(21)32-25-31-12-16-11-29-13-19(23(16)34-25)18-14-30-22-10-15(24(28)35)8-9-17(18)22/h8-14,20-21,30H,4-7H2,1-3H3,(H2,28,35)(H,33,36)(H,31,32,34).
What are the key properties of tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[8-(6-carbamoyl-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123219886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).