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

C22H25N7O — CID 73386885

IUPAC8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)(C)C)c2n1
InChIInChI=1S/C22H25N7O/c1-22(2,3)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)30-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27)
InChIKeyUNMAPEYWZALTLE-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.39
Rot. Bonds5

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

8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386885) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386885
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)(C)C)c2n1
InChIInChI=1S/C22H25N7O/c1-22(2,3)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)30-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27)
InChIKeyUNMAPEYWZALTLE-UHFFFAOYSA-N
XLogP4.39
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386885) is 8-N-tert-butyl-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-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)(C)C)c2n1.
What is the InChIKey of 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is UNMAPEYWZALTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-22(2,3)28-20-19-15(8-9-23-20)11-24-21(27-19)26-17-7-6-14(10-18(17)30-5)16-12-25-29(4)13-16/h6-13H,1-5H3,(H,23,28)(H,24,26,27).
What are the key properties of 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-tert-butyl-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 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).