2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one

C22H28ClN7O — CID 143524268

IUPAC2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one
SMILESCc1cnc(Cn2c(=O)n(CCCN3C=CC(C)C3)c3c(Cl)nc(N)nc32)c(C)c1C
InChIInChI=1S/C22H28ClN7O/c1-13-6-9-28(11-13)7-5-8-29-18-19(23)26-21(24)27-20(18)30(22(29)31)12-17-16(4)15(3)14(2)10-25-17/h6,9-10,13H,5,7-8,11-12H2,1-4H3,(H2,24,26,27)
InChIKeyIVEPPNAOVXHZOO-UHFFFAOYSA-N
MW441.97 g/mol
LogP3.05
Rot. Bonds6

About 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one

2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one (PubChem CID 143524268) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one
PubChem CID143524268
Molecular FormulaC22H28ClN7O
Molecular Weight441.97 g/mol
Exact Mass441.20
IUPAC Name2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one
SMILESCc1cnc(Cn2c(=O)n(CCCN3C=CC(C)C3)c3c(Cl)nc(N)nc32)c(C)c1C
InChIInChI=1S/C22H28ClN7O/c1-13-6-9-28(11-13)7-5-8-29-18-19(23)26-21(24)27-20(18)30(22(29)31)12-17-16(4)15(3)14(2)10-25-17/h6,9-10,13H,5,7-8,11-12H2,1-4H3,(H2,24,26,27)
InChIKeyIVEPPNAOVXHZOO-UHFFFAOYSA-N
XLogP3.05
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one?
The IUPAC name of 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one (CID 143524268) is 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one?
The canonical SMILES for 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one is Cc1cnc(Cn2c(=O)n(CCCN3C=CC(C)C3)c3c(Cl)nc(N)nc32)c(C)c1C.
What is the InChIKey of 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one?
The InChIKey is IVEPPNAOVXHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O/c1-13-6-9-28(11-13)7-5-8-29-18-19(23)26-21(24)27-20(18)30(22(29)31)12-17-16(4)15(3)14(2)10-25-17/h6,9-10,13H,5,7-8,11-12H2,1-4H3,(H2,24,26,27).
What are the key properties of 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one?
2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one has a molecular weight of 441.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one is sourced from PubChem (CID 143524268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).