2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide

C26H35N7O2 — CID 150749193

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc2c1NC(=O)C21CCCCC1
InChIInChI=1S/C26H35N7O2/c1-15(2)18-11-17(12-20-21(18)31-24(35)26(20)8-4-3-5-9-26)30-23-19(22(28)34)13-29-25(32-23)33-10-6-7-16(27)14-33/h11-13,15-16H,3-10,14,27H2,1-2H3,(H2,28,34)(H,31,35)(H,29,30,32)/t16-/m0/s1
InChIKeyJVMQZLWVQVKGRD-INIZCTEOSA-N
MW477.61 g/mol
LogP3.52
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 150749193) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID150749193
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc2c1NC(=O)C21CCCCC1
InChIInChI=1S/C26H35N7O2/c1-15(2)18-11-17(12-20-21(18)31-24(35)26(20)8-4-3-5-9-26)30-23-19(22(28)34)13-29-25(32-23)33-10-6-7-16(27)14-33/h11-13,15-16H,3-10,14,27H2,1-2H3,(H2,28,34)(H,31,35)(H,29,30,32)/t16-/m0/s1
InChIKeyJVMQZLWVQVKGRD-INIZCTEOSA-N
XLogP3.52
TPSA139.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.52
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-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide is CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc2c1NC(=O)C21CCCCC1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is JVMQZLWVQVKGRD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-15(2)18-11-17(12-20-21(18)31-24(35)26(20)8-4-3-5-9-26)30-23-19(22(28)34)13-29-25(32-23)33-10-6-7-16(27)14-33/h11-13,15-16H,3-10,14,27H2,1-2H3,(H2,28,34)(H,31,35)(H,29,30,32)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.52, 5 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-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 150749193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).