tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate

C28H39N7O3 — CID 163641617

IUPACtert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNc1ccc(Nc2ncc3cc4n(c3n2)C(C(C)C)CCC4=O)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N7O3/c1-7-13-34(27(37)38-28(4,5)6)14-12-29-20-8-11-24(30-17-20)32-26-31-16-19-15-22-23(36)10-9-21(18(2)3)35(22)25(19)33-26/h8,11,15-18,21,29H,7,9-10,12-14H2,1-6H3,(H,30,31,32,33)
InChIKeyIETBFIIIYMLHCV-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.80
Rot. Bonds9

About tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate (PubChem CID 163641617) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate
PubChem CID163641617
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Nametert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNc1ccc(Nc2ncc3cc4n(c3n2)C(C(C)C)CCC4=O)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N7O3/c1-7-13-34(27(37)38-28(4,5)6)14-12-29-20-8-11-24(30-17-20)32-26-31-16-19-15-22-23(36)10-9-21(18(2)3)35(22)25(19)33-26/h8,11,15-18,21,29H,7,9-10,12-14H2,1-6H3,(H,30,31,32,33)
InChIKeyIETBFIIIYMLHCV-UHFFFAOYSA-N
XLogP5.80
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

(9R)-2-chloro-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-6-one
CID 163638172
6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 10239500
N-[6-[(6-amino-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]acetamide
CID 18455535
N-[6-[[8-cyclopentyl-6-(hydroxymethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]acetamide
CID 22329966
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 59663121
6-acetyl-8-cyclopentyl-2-[[5-(2-methoxyethylamino)-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one;6-amino-8-cyclopentyl-2-[(5-phenyl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 90280590
(13R)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 86303150
(13S)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 69087599
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051
tert-butyl N-[[3-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]-N-ethylcarbamate
CID 129276154
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate (CID 163641617) is tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate is CCCN(CCNc1ccc(Nc2ncc3cc4n(c3n2)C(C(C)C)CCC4=O)nc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is IETBFIIIYMLHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-7-13-34(27(37)38-28(4,5)6)14-12-29-20-8-11-24(30-17-20)32-26-31-16-19-15-22-23(36)10-9-21(18(2)3)35(22)25(19)33-26/h8,11,15-18,21,29H,7,9-10,12-14H2,1-6H3,(H,30,31,32,33).
What are the key properties of tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 521.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[(6-oxo-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-2-yl)amino]-3-pyridinyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 163641617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).