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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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).