2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide

C23H34N6O2 — CID 155682210

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
SMILESCCC(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C23H34N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h9-12,16,19,30H,5-8,13,24H2,1-4H3,(H2,25,31)(H,26,27,28)/t16-,19?/m0/s1
InChIKeyJTWDPICHSFLTJA-UCFFOFKASA-N
MW426.57 g/mol
LogP2.99
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682210) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682210
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
SMILESCCC(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C23H34N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h9-12,16,19,30H,5-8,13,24H2,1-4H3,(H2,25,31)(H,26,27,28)/t16-,19?/m0/s1
InChIKeyJTWDPICHSFLTJA-UCFFOFKASA-N
XLogP2.99
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-dicyclopropylanilino)pyrimidine-5-carboxamide
CID 150859577
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 160692564
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 155682263
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
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-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 155682203
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-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
CID 150126446
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
CID 155682141
[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175078836
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 151669601
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide (CID 155682210) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide is CCC(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JTWDPICHSFLTJA-UCFFOFKASA-N. The full InChI is InChI=1S/C23H34N6O2/c1-5-19(30)14-9-15(23(2,3)4)11-17(10-14)27-21-18(20(25)31)12-26-22(28-21)29-8-6-7-16(24)13-29/h9-12,16,19,30H,5-8,13,24H2,1-4H3,(H2,25,31)(H,26,27,28)/t16-,19?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).