N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine

C22H23N7O — CID 90000636

IUPACN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIInChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
InChIKeyXPELYRINMWSZIB-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.78
Rot. Bonds5

About N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine

N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine (PubChem CID 90000636) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
PubChem CID90000636
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIInChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
InChIKeyXPELYRINMWSZIB-UHFFFAOYSA-N
XLogP3.78
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine (CID 90000636) is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is XPELYRINMWSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27).
What are the key properties of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine?
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 401.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 90000636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).