acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C27H41N7O2 — CID 142595210

IUPACacetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CCN(c1cccc(OC)c1C)C2
InChIInChI=1S/C20H27N5O2.C5H11N.C2H3N/c1-14-17(5-4-6-18(14)26-2)25-10-7-15-16(13-25)22-20(27-3)23-19(15)24-11-8-21-9-12-24;1-6-4-2-3-5-6;1-2-3/h4-6,21H,7-13H2,1-3H3;2-5H2,1H3;1H3
InChIKeyMSVKIQVXGRJDGY-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.02
Rot. Bonds4

About acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 142595210) has the molecular formula C27H41N7O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
PubChem CID142595210
Molecular FormulaC27H41N7O2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC Nameacetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CCN(c1cccc(OC)c1C)C2
InChIInChI=1S/C20H27N5O2.C5H11N.C2H3N/c1-14-17(5-4-6-18(14)26-2)25-10-7-15-16(13-25)22-20(27-3)23-19(15)24-11-8-21-9-12-24;1-6-4-2-3-5-6;1-2-3/h4-6,21H,7-13H2,1-3H3;2-5H2,1H3;1H3
InChIKeyMSVKIQVXGRJDGY-UHFFFAOYSA-N
XLogP3.02
TPSA89.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 142595211
acetonitrile;2-methoxy-7-(8-methylnaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 142595723
1-[4-[2-methoxy-7-(3-methoxy-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595099
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171
acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
CID 156843354
1-[4-[7-(3-chloro-2-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595030
2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 142595399
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 163222867
(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 146609706
8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 166673469
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
CID 146609471
8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 170572787

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The IUPAC name of acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 142595210) is acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CCN(c1cccc(OC)c1C)C2.
What is the InChIKey of acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The InChIKey is MSVKIQVXGRJDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.C5H11N.C2H3N/c1-14-17(5-4-6-18(14)26-2)25-10-7-15-16(13-25)22-20(27-3)23-19(15)24-11-8-21-9-12-24;1-6-4-2-3-5-6;1-2-3/h4-6,21H,7-13H2,1-3H3;2-5H2,1H3;1H3.
What are the key properties of acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 495.67 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methoxy-7-(3-methoxy-2-methylphenyl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 142595210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).