methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate

C18H22N8O2 — CID 175536179

IUPACmethyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
SMILESCOC(=O)N1CCCc2nc(Nc3cnc(C#N)c(NCCCN)c3)ncc21
InChIInChI=1S/C18H22N8O2/c1-28-18(27)26-7-2-4-13-16(26)11-23-17(25-13)24-12-8-14(21-6-3-5-19)15(9-20)22-10-12/h8,10-11,21H,2-7,19H2,1H3,(H,23,24,25)
InChIKeyGTFTXDAVNCCCQR-UHFFFAOYSA-N
MW382.43 g/mol
LogP1.77
Rot. Bonds6

About methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate

methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate (PubChem CID 175536179) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
PubChem CID175536179
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
SMILESCOC(=O)N1CCCc2nc(Nc3cnc(C#N)c(NCCCN)c3)ncc21
InChIInChI=1S/C18H22N8O2/c1-28-18(27)26-7-2-4-13-16(26)11-23-17(25-13)24-12-8-14(21-6-3-5-19)15(9-20)22-10-12/h8,10-11,21H,2-7,19H2,1H3,(H,23,24,25)
InChIKeyGTFTXDAVNCCCQR-UHFFFAOYSA-N
XLogP1.77
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate (CID 175536179) is methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate is COC(=O)N1CCCc2nc(Nc3cnc(C#N)c(NCCCN)c3)ncc21.
What is the InChIKey of methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is GTFTXDAVNCCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-28-18(27)26-7-2-4-13-16(26)11-23-17(25-13)24-12-8-14(21-6-3-5-19)15(9-20)22-10-12/h8,10-11,21H,2-7,19H2,1H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate?
methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 175536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).