tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate

C23H28N6O4 — CID 177336254

IUPACtert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate
SMILESCn1c(=O)n(-c2ccc(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)nc2)c(=O)c2cccnc21
InChIInChI=1S/C23H28N6O4/c1-23(2,3)33-21(31)27-15-8-7-14(12-15)26-18-10-9-16(13-25-18)29-20(30)17-6-5-11-24-19(17)28(4)22(29)32/h5-6,9-11,13-15H,7-8,12H2,1-4H3,(H,25,26)(H,27,31)/t14-,15-/m0/s1
InChIKeyZXXJFCQJHJNOQW-GJZGRUSLSA-N
MW452.52 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate (PubChem CID 177336254) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate
PubChem CID177336254
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nametert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate
SMILESCn1c(=O)n(-c2ccc(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)nc2)c(=O)c2cccnc21
InChIInChI=1S/C23H28N6O4/c1-23(2,3)33-21(31)27-15-8-7-14(12-15)26-18-10-9-16(13-25-18)29-20(30)17-6-5-11-24-19(17)28(4)22(29)32/h5-6,9-11,13-15H,7-8,12H2,1-4H3,(H,25,26)(H,27,31)/t14-,15-/m0/s1
InChIKeyZXXJFCQJHJNOQW-GJZGRUSLSA-N
XLogP2.34
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate with MolForge

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Related Compounds

3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 177336201
tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate
CID 171767457
3-[6-[[(1S,3S)-3-[(5,6-dimethylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one
CID 171100863
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
CID 67041551
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate (CID 177336254) is tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate is Cn1c(=O)n(-c2ccc(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)nc2)c(=O)c2cccnc21.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate?
The InChIKey is ZXXJFCQJHJNOQW-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-23(2,3)33-21(31)27-15-8-7-14(12-15)26-18-10-9-16(13-25-18)29-20(30)17-6-5-11-24-19(17)28(4)22(29)32/h5-6,9-11,13-15H,7-8,12H2,1-4H3,(H,25,26)(H,27,31)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 177336254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).