8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C22H25N7O — CID 90000723

IUPAC8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIInChI=1S/C22H25N7O/c1-5-29(6-2)21-20-16(9-10-23-21)12-24-22(27-20)26-18-8-7-15(11-19(18)30-4)17-13-25-28(3)14-17/h7-14H,5-6H2,1-4H3,(H,24,26,27)
InChIKeyVDRDNFWWLJNATM-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.02
Rot. Bonds7

About 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000723) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000723
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIInChI=1S/C22H25N7O/c1-5-29(6-2)21-20-16(9-10-23-21)12-24-22(27-20)26-18-8-7-15(11-19(18)30-4)17-13-25-28(3)14-17/h7-14H,5-6H2,1-4H3,(H,24,26,27)
InChIKeyVDRDNFWWLJNATM-UHFFFAOYSA-N
XLogP4.02
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000723) is 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is CCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12.
What is the InChIKey of 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is VDRDNFWWLJNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-5-29(6-2)21-20-16(9-10-23-21)12-24-22(27-20)26-18-8-7-15(11-19(18)30-4)17-13-25-28(3)14-17/h7-14H,5-6H2,1-4H3,(H,24,26,27).
What are the key properties of 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 403.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).