3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C22H22ClN5O — CID 95813440

IUPAC3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCC[C@@H]1c1ccc(Nc2ncccn2)cn1
InChIInChI=1S/C22H22ClN5O/c23-17-5-1-4-16(14-17)7-10-21(29)28-13-2-6-20(28)19-9-8-18(15-26-19)27-22-24-11-3-12-25-22/h1,3-5,8-9,11-12,14-15,20H,2,6-7,10,13H2,(H,24,25,27)/t20-/m1/s1
InChIKeyFLMNXRVSZHIAEH-HXUWFJFHSA-N
MW407.91 g/mol
LogP4.56
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95813440) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95813440
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCC[C@@H]1c1ccc(Nc2ncccn2)cn1
InChIInChI=1S/C22H22ClN5O/c23-17-5-1-4-16(14-17)7-10-21(29)28-13-2-6-20(28)19-9-8-18(15-26-19)27-22-24-11-3-12-25-22/h1,3-5,8-9,11-12,14-15,20H,2,6-7,10,13H2,(H,24,25,27)/t20-/m1/s1
InChIKeyFLMNXRVSZHIAEH-HXUWFJFHSA-N
XLogP4.56
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-1-[(2S)-2-[5-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95813443
3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813698
2-phenoxy-1-[(2S)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95813317
N-(3-chlorophenyl)-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 110874701
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-[2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110252269
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110094941
3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 95838093
N-[3-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 125014411
1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 125008810
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 110094594

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 95813440) is 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCC[C@@H]1c1ccc(Nc2ncccn2)cn1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is FLMNXRVSZHIAEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-17-5-1-4-16(14-17)7-10-21(29)28-13-2-6-20(28)19-9-8-18(15-26-19)27-22-24-11-3-12-25-22/h1,3-5,8-9,11-12,14-15,20H,2,6-7,10,13H2,(H,24,25,27)/t20-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 407.91 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95813440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).