2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride

C23H32ClN7O3 — CID 155682141

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
SMILESC[C@@H]1COC[C@H](C)N1C(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1.Cl
InChIInChI=1S/C23H31N7O3.ClH/c1-14-12-33-13-15(2)30(14)22(32)16-5-3-7-18(9-16)27-21-19(20(25)31)10-26-23(28-21)29-8-4-6-17(24)11-29;/h3,5,7,9-10,14-15,17H,4,6,8,11-13,24H2,1-2H3,(H2,25,31)(H,26,27,28);1H/t14-,15+,17-;/m0./s1
InChIKeyVDOWMLQCLXPCQR-DYWLMRBWSA-N
MW490.01 g/mol
LogP1.92
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride (PubChem CID 155682141) has the molecular formula C23H32ClN7O3 and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
PubChem CID155682141
Molecular FormulaC23H32ClN7O3
Molecular Weight490.01 g/mol
Exact Mass489.23
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
SMILESC[C@@H]1COC[C@H](C)N1C(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1.Cl
InChIInChI=1S/C23H31N7O3.ClH/c1-14-12-33-13-15(2)30(14)22(32)16-5-3-7-18(9-16)27-21-19(20(25)31)10-26-23(28-21)29-8-4-6-17(24)11-29;/h3,5,7,9-10,14-15,17H,4,6,8,11-13,24H2,1-2H3,(H2,25,31)(H,26,27,28);1H/t14-,15+,17-;/m0./s1
InChIKeyVDOWMLQCLXPCQR-DYWLMRBWSA-N
XLogP1.92
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 51.92
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-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride (CID 155682141) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride is C[C@@H]1COC[C@H](C)N1C(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1.Cl.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is VDOWMLQCLXPCQR-DYWLMRBWSA-N. The full InChI is InChI=1S/C23H31N7O3.ClH/c1-14-12-33-13-15(2)30(14)22(32)16-5-3-7-18(9-16)27-21-19(20(25)31)10-26-23(28-21)29-8-4-6-17(24)11-29;/h3,5,7,9-10,14-15,17H,4,6,8,11-13,24H2,1-2H3,(H2,25,31)(H,26,27,28);1H/t14-,15+,17-;/m0./s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 490.01 g/mol, XLogP of 1.92, 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-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 155682141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).