2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C22H20N6O — CID 118010994

IUPAC2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2
InChIInChI=1S/C22H20N6O/c1-29-20-7-4-16-13-28(14-17(16)10-20)22-23-9-8-21(27-22)26-19-5-2-15(3-6-19)18-11-24-25-12-18/h2-12H,13-14H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyQWVKCTINPBKQMS-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.14
Rot. Bonds5

About 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 118010994) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID118010994
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2
InChIInChI=1S/C22H20N6O/c1-29-20-7-4-16-13-28(14-17(16)10-20)22-23-9-8-21(27-22)26-19-5-2-15(3-6-19)18-11-24-25-12-18/h2-12H,13-14H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyQWVKCTINPBKQMS-UHFFFAOYSA-N
XLogP4.14
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 118010994) is 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2.
What is the InChIKey of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is QWVKCTINPBKQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-29-20-7-4-16-13-28(14-17(16)10-20)22-23-9-8-21(27-22)26-19-5-2-15(3-6-19)18-11-24-25-12-18/h2-12H,13-14H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 384.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 118010994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).