(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C16H19ClN6O — CID 9445495

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19ClN6O/c1-12(15(24)21-13-4-2-5-18-14(13)17)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h2-7,12H,8-11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyQLDDGICPPQYZJC-LBPRGKRZSA-N
MW346.82 g/mol
LogP1.67
Rot. Bonds4

About (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 9445495) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID9445495
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19ClN6O/c1-12(15(24)21-13-4-2-5-18-14(13)17)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h2-7,12H,8-11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyQLDDGICPPQYZJC-LBPRGKRZSA-N
XLogP1.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
(2R)-N-(2,6-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445447
N-(2-chloro-3-pyridinyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propanamide
CID 111497048
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46560926
N-(2-ethoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 46631059
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-(2-chloro-3-pyridinyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propanamide
CID 55494146
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 25397777
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118
(2S)-N-(2-chloro-3-pyridinyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430826

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 9445495) is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is C[C@@H](C(=O)Nc1cccnc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is QLDDGICPPQYZJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-12(15(24)21-13-4-2-5-18-14(13)17)22-8-10-23(11-9-22)16-19-6-3-7-20-16/h2-7,12H,8-11H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 346.82 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 9445495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).