3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C12H17ClN4O — CID 114285890

IUPAC3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cncc(Cl)c1NCCC(=O)N1CCCC1
InChIInChI=1S/C12H17ClN4O/c13-9-7-15-8-10(14)12(9)16-4-3-11(18)17-5-1-2-6-17/h7-8H,1-6,14H2,(H,15,16)
InChIKeyKVFKOEFHGPVFEH-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.74
Rot. Bonds4

About 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114285890) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114285890
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cncc(Cl)c1NCCC(=O)N1CCCC1
InChIInChI=1S/C12H17ClN4O/c13-9-7-15-8-10(14)12(9)16-4-3-11(18)17-5-1-2-6-17/h7-8H,1-6,14H2,(H,15,16)
InChIKeyKVFKOEFHGPVFEH-UHFFFAOYSA-N
XLogP1.74
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
5-amino-3-chloro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzamide
CID 107196630
3-[(2,5-dichloropyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411612
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
3-[(5-aminopyrazin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411675
3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103139100
3-[(5-amino-1,3-thiazol-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 102768981
3-[(3-chloro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112697162
3-[(5-chloropyrimidin-4-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 105369598
3-(2,6-difluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013409
3-(2,4-dichloroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013396
3-(2,6-dichloroanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017345

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 114285890) is 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one is Nc1cncc(Cl)c1NCCC(=O)N1CCCC1.
What is the InChIKey of 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KVFKOEFHGPVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c13-9-7-15-8-10(14)12(9)16-4-3-11(18)17-5-1-2-6-17/h7-8H,1-6,14H2,(H,15,16).
What are the key properties of 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.75 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-chloro-4-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114285890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).