1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen

C31H45N7O3 — CID 145405031

IUPAC1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C)ccc(C)c2/C=N/C)C3)CC1.[H][H]
InChIInChI=1S/C31H43N7O3.H2/c1-5-28(39)36-12-14-37(15-13-36)30-25-9-11-38(29-24(3)8-7-23(2)26(29)21-32-4)22-27(25)33-31(34-30)41-18-6-10-35-16-19-40-20-17-35;/h5,7-8,21H,1,6,9-20,22H2,2-4H3;1H/b32-21+;
InChIKeyAZQYYRVGXKYTLH-HDJHNXDZSA-N
MW563.75 g/mol
LogP2.89
Rot. Bonds9

About 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen

1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 145405031) has the molecular formula C31H45N7O3 and a molecular weight of 563.75 g/mol. Its IUPAC name is 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
PubChem CID145405031
Molecular FormulaC31H45N7O3
Molecular Weight563.75 g/mol
Exact Mass563.36
IUPAC Name1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C)ccc(C)c2/C=N/C)C3)CC1.[H][H]
InChIInChI=1S/C31H43N7O3.H2/c1-5-28(39)36-12-14-37(15-13-36)30-25-9-11-38(29-24(3)8-7-23(2)26(29)21-32-4)22-27(25)33-31(34-30)41-18-6-10-35-16-19-40-20-17-35;/h5,7-8,21H,1,6,9-20,22H2,2-4H3;1H/b32-21+;
InChIKeyAZQYYRVGXKYTLH-HDJHNXDZSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154627756
1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138638279
1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 162769077
1-[4-[2-[2-(diethylamino)ethoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(diethylamino)ethoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 157306295
1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673458
1-[4-[2-(3-methoxypropoxy)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388540
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
tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175579729
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
1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;sulfane
CID 159533757
butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
CID 164925282
1-[4-[2-[2-(diethylamino)ethoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxy-2-methyl-1,3-benzothiazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163774012

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The IUPAC name of 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen (CID 145405031) is 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The canonical SMILES for 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2c(C)ccc(C)c2/C=N/C)C3)CC1.[H][H].
What is the InChIKey of 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The InChIKey is AZQYYRVGXKYTLH-HDJHNXDZSA-N. The full InChI is InChI=1S/C31H43N7O3.H2/c1-5-28(39)36-12-14-37(15-13-36)30-25-9-11-38(29-24(3)8-7-23(2)26(29)21-32-4)22-27(25)33-31(34-30)41-18-6-10-35-16-19-40-20-17-35;/h5,7-8,21H,1,6,9-20,22H2,2-4H3;1H/b32-21+;.
What are the key properties of 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 563.75 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 145405031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).