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

C21H26BrN7O3 — CID 155682298

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(Br)cc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H26BrN7O3/c22-14-8-13(20(31)28-4-6-32-7-5-28)9-16(10-14)26-19-17(18(24)30)11-25-21(27-19)29-3-1-2-15(23)12-29/h8-11,15H,1-7,12,23H2,(H2,24,30)(H,25,26,27)/t15-/m0/s1
InChIKeyKSCOHAKYQXSERY-HNNXBMFYSA-N
MW504.39 g/mol
LogP1.48
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682298) has the molecular formula C21H26BrN7O3 and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682298
Molecular FormulaC21H26BrN7O3
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(Br)cc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H26BrN7O3/c22-14-8-13(20(31)28-4-6-32-7-5-28)9-16(10-14)26-19-17(18(24)30)11-25-21(27-19)29-3-1-2-15(23)12-29/h8-11,15H,1-7,12,23H2,(H2,24,30)(H,25,26,27)/t15-/m0/s1
InChIKeyKSCOHAKYQXSERY-HNNXBMFYSA-N
XLogP1.48
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (CID 155682298) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(Br)cc(C(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KSCOHAKYQXSERY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26BrN7O3/c22-14-8-13(20(31)28-4-6-32-7-5-28)9-16(10-14)26-19-17(18(24)30)11-25-21(27-19)29-3-1-2-15(23)12-29/h8-11,15H,1-7,12,23H2,(H2,24,30)(H,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 1.48, 5 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-bromo-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).