9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one

C20H22ClN7O2 — CID 10025567

IUPAC9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one
SMILESO=C(c1cnc(N2CCC(n3c(=O)[nH]c4cncnc43)CC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C20H22ClN7O2/c21-15-9-13(19(29)27-5-1-2-6-27)10-23-17(15)26-7-3-14(4-8-26)28-18-16(25-20(28)30)11-22-12-24-18/h9-12,14H,1-8H2,(H,25,30)
InChIKeyZXCDHVBAYZPRMF-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.25
Rot. Bonds3

About 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one

9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one (PubChem CID 10025567) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one
PubChem CID10025567
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one
SMILESO=C(c1cnc(N2CCC(n3c(=O)[nH]c4cncnc43)CC2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C20H22ClN7O2/c21-15-9-13(19(29)27-5-1-2-6-27)10-23-17(15)26-7-3-14(4-8-26)28-18-16(25-20(28)30)11-22-12-24-18/h9-12,14H,1-8H2,(H,25,30)
InChIKeyZXCDHVBAYZPRMF-UHFFFAOYSA-N
XLogP2.25
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one?
The IUPAC name of 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one (CID 10025567) is 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one?
The canonical SMILES for 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one is O=C(c1cnc(N2CCC(n3c(=O)[nH]c4cncnc43)CC2)c(Cl)c1)N1CCCC1.
What is the InChIKey of 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one?
The InChIKey is ZXCDHVBAYZPRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c21-15-9-13(19(29)27-5-1-2-6-27)10-23-17(15)26-7-3-14(4-8-26)28-18-16(25-20(28)30)11-22-12-24-18/h9-12,14H,1-8H2,(H,25,30).
What are the key properties of 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one?
9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one has a molecular weight of 427.90 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one is sourced from PubChem (CID 10025567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).