3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine

C17H19Cl2N7 — CID 155461576

IUPAC3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(C3CCNC[C@@H]3C)[nH]c12
InChIInChI=1S/C17H19Cl2N7/c1-9-4-21-3-2-10(9)16-24-14-15(20)23-8-26(17(14)25-16)7-11-12(18)5-22-6-13(11)19/h5-6,8-10,20-21H,2-4,7H2,1H3,(H,24,25)/b20-15-/t9-,10?/m0/s1
InChIKeyZDAWJKVCRFFBEI-JCXUAFCCSA-N
MW392.29 g/mol
LogP2.70
Rot. Bonds3

About 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine

3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine (PubChem CID 155461576) has the molecular formula C17H19Cl2N7 and a molecular weight of 392.29 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine
PubChem CID155461576
Molecular FormulaC17H19Cl2N7
Molecular Weight392.29 g/mol
Exact Mass391.11
IUPAC Name3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(C3CCNC[C@@H]3C)[nH]c12
InChIInChI=1S/C17H19Cl2N7/c1-9-4-21-3-2-10(9)16-24-14-15(20)23-8-26(17(14)25-16)7-11-12(18)5-22-6-13(11)19/h5-6,8-10,20-21H,2-4,7H2,1H3,(H,24,25)/b20-15-/t9-,10?/m0/s1
InChIKeyZDAWJKVCRFFBEI-JCXUAFCCSA-N
XLogP2.70
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine?
The IUPAC name of 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine (CID 155461576) is 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(C3CCNC[C@@H]3C)[nH]c12.
What is the InChIKey of 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine?
The InChIKey is ZDAWJKVCRFFBEI-JCXUAFCCSA-N. The full InChI is InChI=1S/C17H19Cl2N7/c1-9-4-21-3-2-10(9)16-24-14-15(20)23-8-26(17(14)25-16)7-11-12(18)5-22-6-13(11)19/h5-6,8-10,20-21H,2-4,7H2,1H3,(H,24,25)/b20-15-/t9-,10?/m0/s1.
What are the key properties of 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine?
3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine has a molecular weight of 392.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine is sourced from PubChem (CID 155461576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).