N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide

C22H17Cl2N9O2 — CID 118456884

IUPACN-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
SMILESNc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6cncnc65)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C22H17Cl2N9O2/c23-14-5-12(33-10-29-16-7-26-9-28-20(16)33)1-2-13(14)22(34)30-11-3-4-32(8-11)21-18-17(15(24)6-27-21)19(25)31-35-18/h1-2,5-7,9-11H,3-4,8H2,(H2,25,31)(H,30,34)
InChIKeyOHOMAQXLUPCNQN-UHFFFAOYSA-N
MW510.35 g/mol
LogP3.25
Rot. Bonds4

About N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide (PubChem CID 118456884) has the molecular formula C22H17Cl2N9O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
PubChem CID118456884
Molecular FormulaC22H17Cl2N9O2
Molecular Weight510.35 g/mol
Exact Mass509.09
IUPAC NameN-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
SMILESNc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6cncnc65)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C22H17Cl2N9O2/c23-14-5-12(33-10-29-16-7-26-9-28-20(16)33)1-2-13(14)22(34)30-11-3-4-32(8-11)21-18-17(15(24)6-27-21)19(25)31-35-18/h1-2,5-7,9-11H,3-4,8H2,(H2,25,31)(H,30,34)
InChIKeyOHOMAQXLUPCNQN-UHFFFAOYSA-N
XLogP3.25
TPSA140.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide?
The IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide (CID 118456884) is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide.
What is the SMILES notation for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide?
The canonical SMILES for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide is Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6cncnc65)cc4Cl)C3)ncc(Cl)c12.
What is the InChIKey of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide?
The InChIKey is OHOMAQXLUPCNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N9O2/c23-14-5-12(33-10-29-16-7-26-9-28-20(16)33)1-2-13(14)22(34)30-11-3-4-32(8-11)21-18-17(15(24)6-27-21)19(25)31-35-18/h1-2,5-7,9-11H,3-4,8H2,(H2,25,31)(H,30,34).
What are the key properties of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide?
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide has a molecular weight of 510.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide is sourced from PubChem (CID 118456884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).