(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C22H28N4O2 — CID 95850692

IUPAC(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCc1cc(C)cc(O[C@H](C)C(=O)N2CCc3nc([C@@H]4CCNC4)ncc3C2)c1
InChIInChI=1S/C22H28N4O2/c1-14-8-15(2)10-19(9-14)28-16(3)22(27)26-7-5-20-18(13-26)12-24-21(25-20)17-4-6-23-11-17/h8-10,12,16-17,23H,4-7,11,13H2,1-3H3/t16-,17-/m1/s1
InChIKeyMRCBNJSGXHQYFB-IAGOWNOFSA-N
MW380.49 g/mol
LogP2.52
Rot. Bonds4

About (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 95850692) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID95850692
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCc1cc(C)cc(O[C@H](C)C(=O)N2CCc3nc([C@@H]4CCNC4)ncc3C2)c1
InChIInChI=1S/C22H28N4O2/c1-14-8-15(2)10-19(9-14)28-16(3)22(27)26-7-5-20-18(13-26)12-24-21(25-20)17-4-6-23-11-17/h8-10,12,16-17,23H,4-7,11,13H2,1-3H3/t16-,17-/m1/s1
InChIKeyMRCBNJSGXHQYFB-IAGOWNOFSA-N
XLogP2.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-methylphenoxy)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 95850712
(2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92551346
(2R)-2-(4-methylphenyl)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92556633
(2R)-2-(4-methylphenoxy)-1-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92557932
(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92557935
2-phenoxy-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110243598
2-(4-fluorophenyl)-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110241630
(2-piperidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110245887
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110243600
[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 95850714
2-(2-fluorophenoxy)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 110241789
3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92601648

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 95850692) is (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is Cc1cc(C)cc(O[C@H](C)C(=O)N2CCc3nc([C@@H]4CCNC4)ncc3C2)c1.
What is the InChIKey of (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is MRCBNJSGXHQYFB-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-8-15(2)10-19(9-14)28-16(3)22(27)26-7-5-20-18(13-26)12-24-21(25-20)17-4-6-23-11-17/h8-10,12,16-17,23H,4-7,11,13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 95850692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).