KAUTYLJHIOVOBJ-UHFFFAOYSA-N

Name: KAUTYLJHIOVOBJ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₆ClN₅O₂ — CID 135815292

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride

SMILESCl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12

InChIInChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;

InChIKeyGHLVGAKNHGOPSQ-KKPJOBIBSA-N

MW439.95 g/mol

LogP4.42

Rot. Bonds7

About KAUTYLJHIOVOBJ-UHFFFAOYSA-N

KAUTYLJHIOVOBJ-UHFFFAOYSA-N (PubChem CID 135815292) has the molecular formula C₂₃H₂₆ClN₅O₂ and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride.

Molecular Properties

Compound Name	KAUTYLJHIOVOBJ-UHFFFAOYSA-N
PubChem CID	135815292
Molecular Formula	C₂₃H₂₆ClN₅O₂
Molecular Weight	439.95 g/mol
Exact Mass	439.18
IUPAC Name	3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride
SMILES	Cl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12
InChI	InChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;
InChIKey	GHLVGAKNHGOPSQ-KKPJOBIBSA-N
XLogP	4.42
TPSA	88.81 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of KAUTYLJHIOVOBJ-UHFFFAOYSA-N?

The IUPAC name of KAUTYLJHIOVOBJ-UHFFFAOYSA-N (CID 135815292) is 3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine;hydrochloride.

What is the SMILES notation for KAUTYLJHIOVOBJ-UHFFFAOYSA-N?

The canonical SMILES for KAUTYLJHIOVOBJ-UHFFFAOYSA-N is Cl.[H]/N=c1\ncn(Cc2ccc(OC)c(OCc3ccccc3)c2)c2nc(C(C)C)[nH]c12.

What is the InChIKey of KAUTYLJHIOVOBJ-UHFFFAOYSA-N?

The InChIKey is GHLVGAKNHGOPSQ-KKPJOBIBSA-N. The full InChI is InChI=1S/C23H25N5O2.ClH/c1-15(2)22-26-20-21(24)25-14-28(23(20)27-22)12-17-9-10-18(29-3)19(11-17)30-13-16-7-5-4-6-8-16;/h4-11,14-15,24H,12-13H2,1-3H3,(H,26,27);1H/b24-21-;.

What are the key properties of KAUTYLJHIOVOBJ-UHFFFAOYSA-N?

KAUTYLJHIOVOBJ-UHFFFAOYSA-N has a molecular weight of 439.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for KAUTYLJHIOVOBJ-UHFFFAOYSA-N is sourced from PubChem (CID 135815292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135815292 — identifiers, structure, computed properties (public domain)

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