(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide

C18H22ClN5O — CID 100718408

IUPAC(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(N)n2)C1
InChIInChI=1S/C18H22ClN5O/c1-12(17(25)22-15-6-4-14(19)5-7-15)24-10-2-3-13(11-24)16-8-9-21-18(20)23-16/h4-9,12-13H,2-3,10-11H2,1H3,(H,22,25)(H2,20,21,23)/t12-,13+/m1/s1
InChIKeyCTSARQPVEJVXMU-OLZOCXBDSA-N
MW359.86 g/mol
LogP2.92
Rot. Bonds4

About (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide

(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 100718408) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
PubChem CID100718408
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(N)n2)C1
InChIInChI=1S/C18H22ClN5O/c1-12(17(25)22-15-6-4-14(19)5-7-15)24-10-2-3-13(11-24)16-8-9-21-18(20)23-16/h4-9,12-13H,2-3,10-11H2,1H3,(H,22,25)(H2,20,21,23)/t12-,13+/m1/s1
InChIKeyCTSARQPVEJVXMU-OLZOCXBDSA-N
XLogP2.92
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-benzylpropanamide
CID 100625483
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CID 119036492
N-(4-chlorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 4824476
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 46402845
N-(4-chlorophenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111332533
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110256085
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 95841354
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940558
4-[(3S)-1-(2-methylpropyl)piperidin-3-yl]pyrimidin-2-amine
CID 95821349
N-(5-chloro-2-pyridinyl)-2-[3-(5-methoxypyrazin-2-yl)piperidin-1-yl]propanamide;ethane
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide (CID 100718408) is (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC[C@H](c2ccnc(N)n2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is CTSARQPVEJVXMU-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-12(17(25)22-15-6-4-14(19)5-7-15)24-10-2-3-13(11-24)16-8-9-21-18(20)23-16/h4-9,12-13H,2-3,10-11H2,1H3,(H,22,25)(H2,20,21,23)/t12-,13+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide?
(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 359.86 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 100718408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).