1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone

C21H26ClN5O2 — CID 95806619

IUPAC1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1
InChIInChI=1S/C21H26ClN5O2/c22-17-5-3-15(4-6-17)18-12-24-21(23)25-20(18)16-2-1-7-27(13-16)19(28)14-26-8-10-29-11-9-26/h3-6,12,16H,1-2,7-11,13-14H2,(H2,23,24,25)/t16-/m0/s1
InChIKeySGPDYPPBUFULNR-INIZCTEOSA-N
MW415.93 g/mol
LogP2.42
Rot. Bonds4

About 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone

1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 95806619) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID95806619
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1
InChIInChI=1S/C21H26ClN5O2/c22-17-5-3-15(4-6-17)18-12-24-21(23)25-20(18)16-2-1-7-27(13-16)19(28)14-26-8-10-29-11-9-26/h3-6,12,16H,1-2,7-11,13-14H2,(H2,23,24,25)/t16-/m0/s1
InChIKeySGPDYPPBUFULNR-INIZCTEOSA-N
XLogP2.42
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95806520
3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806633
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[(2S)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95837026
5-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95806697
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110248860
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765
1-[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 110255373
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 95806619) is 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is SGPDYPPBUFULNR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c22-17-5-3-15(4-6-17)18-12-24-21(23)25-20(18)16-2-1-7-27(13-16)19(28)14-26-8-10-29-11-9-26/h3-6,12,16H,1-2,7-11,13-14H2,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 415.93 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 95806619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).