N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine

C25H27N7O2 — CID 73386783

IUPACN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC4(COC4)C3)c2n1
InChIInChI=1S/C25H27N7O2/c1-31-13-19(12-28-31)17-4-5-20(21(10-17)33-2)29-24-27-11-18-6-8-26-23(22(18)30-24)32-9-3-7-25(14-32)15-34-16-25/h4-6,8,10-13H,3,7,9,14-16H2,1-2H3,(H,27,29,30)
InChIKeyJNALNDKPDLSJNK-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.79
Rot. Bonds5

About N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine

N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 73386783) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID73386783
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC4(COC4)C3)c2n1
InChIInChI=1S/C25H27N7O2/c1-31-13-19(12-28-31)17-4-5-20(21(10-17)33-2)29-24-27-11-18-6-8-26-23(22(18)30-24)32-9-3-7-25(14-32)15-34-16-25/h4-6,8,10-13H,3,7,9,14-16H2,1-2H3,(H,27,29,30)
InChIKeyJNALNDKPDLSJNK-UHFFFAOYSA-N
XLogP3.79
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 73386783) is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC4(COC4)C3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is JNALNDKPDLSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-31-13-19(12-28-31)17-4-5-20(21(10-17)33-2)29-24-27-11-18-6-8-26-23(22(18)30-24)32-9-3-7-25(14-32)15-34-16-25/h4-6,8,10-13H,3,7,9,14-16H2,1-2H3,(H,27,29,30).
What are the key properties of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine?
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 457.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 73386783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).