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

C22H25N7O — CID 90000601

IUPAC2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIInChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
InChIKeyQZZFLPGPIFLIDL-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.25
Rot. Bonds7

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

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000601) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000601
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIInChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
InChIKeyQZZFLPGPIFLIDL-UHFFFAOYSA-N
XLogP4.25
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000601) is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is QZZFLPGPIFLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28).
What are the key properties of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 403.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).