4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine

C22H25N9O — CID 168921313

IUPAC4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine
SMILESCn1c(-c2ccccn2)nc2c(N3CCOCC3)nc(-n3ccc(C4CCNC4)n3)nc21
InChIInChI=1S/C22H25N9O/c1-29-19(17-4-2-3-7-24-17)25-18-20(29)26-22(27-21(18)30-10-12-32-13-11-30)31-9-6-16(28-31)15-5-8-23-14-15/h2-4,6-7,9,15,23H,5,8,10-14H2,1H3
InChIKeyPCOBBZNHGJOPKC-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.52
Rot. Bonds4

About 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine

4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine (PubChem CID 168921313) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine
PubChem CID168921313
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine
SMILESCn1c(-c2ccccn2)nc2c(N3CCOCC3)nc(-n3ccc(C4CCNC4)n3)nc21
InChIInChI=1S/C22H25N9O/c1-29-19(17-4-2-3-7-24-17)25-18-20(29)26-22(27-21(18)30-10-12-32-13-11-30)31-9-6-16(28-31)15-5-8-23-14-15/h2-4,6-7,9,15,23H,5,8,10-14H2,1H3
InChIKeyPCOBBZNHGJOPKC-UHFFFAOYSA-N
XLogP1.52
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine?
The IUPAC name of 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine (CID 168921313) is 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine?
The canonical SMILES for 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine is Cn1c(-c2ccccn2)nc2c(N3CCOCC3)nc(-n3ccc(C4CCNC4)n3)nc21.
What is the InChIKey of 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine?
The InChIKey is PCOBBZNHGJOPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-29-19(17-4-2-3-7-24-17)25-18-20(29)26-22(27-21(18)30-10-12-32-13-11-30)31-9-6-16(28-31)15-5-8-23-14-15/h2-4,6-7,9,15,23H,5,8,10-14H2,1H3.
What are the key properties of 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine?
4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine has a molecular weight of 431.50 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-8-pyridin-2-yl-2-(3-pyrrolidin-3-ylpyrazol-1-yl)purin-6-yl]morpholine is sourced from PubChem (CID 168921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).