4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C20H27N5O — CID 56871932

IUPAC4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCOCC1CCN(c2nc(-c3cccnc3)nc3c2CCNC3)C1
InChIInChI=1S/C20H27N5O/c1-2-10-26-14-15-6-9-25(13-15)20-17-5-8-22-12-18(17)23-19(24-20)16-4-3-7-21-11-16/h3-4,7,11,15,22H,2,5-6,8-10,12-14H2,1H3
InChIKeyROWKCMNRLZCOSS-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds6

About 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 56871932) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID56871932
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCOCC1CCN(c2nc(-c3cccnc3)nc3c2CCNC3)C1
InChIInChI=1S/C20H27N5O/c1-2-10-26-14-15-6-9-25(13-15)20-17-5-8-22-12-18(17)23-19(24-20)16-4-3-7-21-11-16/h3-4,7,11,15,22H,2,5-6,8-10,12-14H2,1H3
InChIKeyROWKCMNRLZCOSS-UHFFFAOYSA-N
XLogP2.44
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56870477
(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
(3S)-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 95207884
ethyl 1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 5261006
4-(4-methylpiperazin-1-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 5261004
4-(4-ethylsulfonylpiperazin-1-yl)-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56905290
4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95723333
N-[(1R)-1-(1-methylimidazol-2-yl)butyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95229619
N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95229618
4-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388176
(4R)-1-propyl-4-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 95217517
4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166278810

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 56871932) is 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCCOCC1CCN(c2nc(-c3cccnc3)nc3c2CCNC3)C1.
What is the InChIKey of 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is ROWKCMNRLZCOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-2-10-26-14-15-6-9-25(13-15)20-17-5-8-22-12-18(17)23-19(24-20)16-4-3-7-21-11-16/h3-4,7,11,15,22H,2,5-6,8-10,12-14H2,1H3.
What are the key properties of 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 353.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 56871932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).