2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

C27H30ClN7O3 — CID 151638272

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2Cl)c1
InChIInChI=1S/C27H30ClN7O3/c28-23-6-2-1-5-21(23)17-12-18(26(37)34-8-10-38-11-9-34)14-20(13-17)32-25-22(24(30)36)15-31-27(33-25)35-7-3-4-19(29)16-35/h1-2,5-6,12-15,19H,3-4,7-11,16,29H2,(H2,30,36)(H,31,32,33)/t19-/m0/s1
InChIKeyQRYXKRZMCMZBOH-IBGZPJMESA-N
MW536.04 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (PubChem CID 151638272) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
PubChem CID151638272
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2Cl)c1
InChIInChI=1S/C27H30ClN7O3/c28-23-6-2-1-5-21(23)17-12-18(26(37)34-8-10-38-11-9-34)14-20(13-17)32-25-22(24(30)36)15-31-27(33-25)35-7-3-4-19(29)16-35/h1-2,5-6,12-15,19H,3-4,7-11,16,29H2,(H2,30,36)(H,31,32,33)/t19-/m0/s1
InChIKeyQRYXKRZMCMZBOH-IBGZPJMESA-N
XLogP3.04
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (CID 151638272) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2Cl)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QRYXKRZMCMZBOH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClN7O3/c28-23-6-2-1-5-21(23)17-12-18(26(37)34-8-10-38-11-9-34)14-20(13-17)32-25-22(24(30)36)15-31-27(33-25)35-7-3-4-19(29)16-35/h1-2,5-6,12-15,19H,3-4,7-11,16,29H2,(H2,30,36)(H,31,32,33)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 151638272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).