N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride

C24H32ClN5O2 — CID 135592805

IUPACN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
SMILESCCCn1cn/c(=N\Cc2ccc(OC)c(OC3CCCC3)c2)c2[nH]c(C3CC3)nc21.Cl
InChIInChI=1S/C24H31N5O2.ClH/c1-3-12-29-15-26-23(21-24(29)28-22(27-21)17-9-10-17)25-14-16-8-11-19(30-2)20(13-16)31-18-6-4-5-7-18;/h8,11,13,15,17-18H,3-7,9-10,12,14H2,1-2H3,(H,27,28);1H/b25-23-;
InChIKeyVSAQNNJJHBXDTL-ADYMNVQMSA-N
MW458.01 g/mol
LogP4.90
Rot. Bonds8

About N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride

N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride (PubChem CID 135592805) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride.

Molecular Properties

Compound NameN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
PubChem CID135592805
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC NameN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
SMILESCCCn1cn/c(=N\Cc2ccc(OC)c(OC3CCCC3)c2)c2[nH]c(C3CC3)nc21.Cl
InChIInChI=1S/C24H31N5O2.ClH/c1-3-12-29-15-26-23(21-24(29)28-22(27-21)17-9-10-17)25-14-16-8-11-19(30-2)20(13-16)31-18-6-4-5-7-18;/h8,11,13,15,17-18H,3-7,9-10,12,14H2,1-2H3,(H,27,28);1H/b25-23-;
InChIKeyVSAQNNJJHBXDTL-ADYMNVQMSA-N
XLogP4.90
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The IUPAC name of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride (CID 135592805) is N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride.
What is the SMILES notation for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The canonical SMILES for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride is CCCn1cn/c(=N\Cc2ccc(OC)c(OC3CCCC3)c2)c2[nH]c(C3CC3)nc21.Cl.
What is the InChIKey of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The InChIKey is VSAQNNJJHBXDTL-ADYMNVQMSA-N. The full InChI is InChI=1S/C24H31N5O2.ClH/c1-3-12-29-15-26-23(21-24(29)28-22(27-21)17-9-10-17)25-14-16-8-11-19(30-2)20(13-16)31-18-6-4-5-7-18;/h8,11,13,15,17-18H,3-7,9-10,12,14H2,1-2H3,(H,27,28);1H/b25-23-;.
What are the key properties of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride has a molecular weight of 458.01 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride is sourced from PubChem (CID 135592805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).