[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate

C22H31N7O3 — CID 175078836

IUPAC[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)c1cc(Nc2nc(N3CCCC(OC(N)=O)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIInChI=1S/C22H31N7O3/c1-12(2)17-8-14(9-18(27-17)13(3)4)26-20-16(19(23)30)10-25-22(28-20)29-7-5-6-15(11-29)32-21(24)31/h8-10,12-13,15H,5-7,11H2,1-4H3,(H2,23,30)(H2,24,31)(H,25,26,27,28)
InChIKeyBOVTVZJEIUQAQO-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.03
Rot. Bonds7

About [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate

[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate (PubChem CID 175078836) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
PubChem CID175078836
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)c1cc(Nc2nc(N3CCCC(OC(N)=O)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIInChI=1S/C22H31N7O3/c1-12(2)17-8-14(9-18(27-17)13(3)4)26-20-16(19(23)30)10-25-22(28-20)29-7-5-6-15(11-29)32-21(24)31/h8-10,12-13,15H,5-7,11H2,1-4H3,(H2,23,30)(H2,24,31)(H,25,26,27,28)
InChIKeyBOVTVZJEIUQAQO-UHFFFAOYSA-N
XLogP3.03
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175081643
[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175075137
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682294
2-(3-aminopiperidin-1-yl)-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 175075145
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 152615306
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
CID 175082313
[1-[5-carbamoyl-4-[[2-(3,6-dihydro-2H-pyran-4-yl)-6-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175081588
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 155682203
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-dicyclopropylanilino)pyrimidine-5-carboxamide
CID 150859577
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 151669601
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 150749193
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
CID 155682210

Frequently Asked Questions

What is the IUPAC name of [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The IUPAC name of [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate (CID 175078836) is [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate.
What is the SMILES notation for [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The canonical SMILES for [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate is CC(C)c1cc(Nc2nc(N3CCCC(OC(N)=O)C3)ncc2C(N)=O)cc(C(C)C)n1.
What is the InChIKey of [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The InChIKey is BOVTVZJEIUQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-12(2)17-8-14(9-18(27-17)13(3)4)26-20-16(19(23)30)10-25-22(28-20)29-7-5-6-15(11-29)32-21(24)31/h8-10,12-13,15H,5-7,11H2,1-4H3,(H2,23,30)(H2,24,31)(H,25,26,27,28).
What are the key properties of [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate has a molecular weight of 441.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175078836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).