N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide

C17H19ClN6O — CID 146489767

IUPACN-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1ccnc(-c2cnc(N3CCC4CC4C3)nc2)n1
InChIInChI=1S/C17H19ClN6O/c1-10(18)16(25)23-14-2-4-19-15(22-14)13-7-20-17(21-8-13)24-5-3-11-6-12(11)9-24/h2,4,7-8,10-12H,3,5-6,9H2,1H3,(H,19,22,23,25)
InChIKeyLDEHGWXRUSUOPB-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.35
Rot. Bonds4

About N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide

N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide (PubChem CID 146489767) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide
PubChem CID146489767
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC NameN-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)Nc1ccnc(-c2cnc(N3CCC4CC4C3)nc2)n1
InChIInChI=1S/C17H19ClN6O/c1-10(18)16(25)23-14-2-4-19-15(22-14)13-7-20-17(21-8-13)24-5-3-11-6-12(11)9-24/h2,4,7-8,10-12H,3,5-6,9H2,1H3,(H,19,22,23,25)
InChIKeyLDEHGWXRUSUOPB-UHFFFAOYSA-N
XLogP2.35
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
CID 123823625
N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
CID 123236324
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609354
2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
CID 160835366
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609350
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118476092
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126614774
N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide
CID 123673430
2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane
CID 157112315
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 146289456
2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide
CID 57465531
(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 118961192

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide?
The IUPAC name of N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide (CID 146489767) is N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide.
What is the SMILES notation for N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide?
The canonical SMILES for N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide is CC(Cl)C(=O)Nc1ccnc(-c2cnc(N3CCC4CC4C3)nc2)n1.
What is the InChIKey of N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide?
The InChIKey is LDEHGWXRUSUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-10(18)16(25)23-14-2-4-19-15(22-14)13-7-20-17(21-8-13)24-5-3-11-6-12(11)9-24/h2,4,7-8,10-12H,3,5-6,9H2,1H3,(H,19,22,23,25).
What are the key properties of N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide?
N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide has a molecular weight of 358.83 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide is sourced from PubChem (CID 146489767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).