4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C21H27ClN6O2 — CID 71579159

IUPAC4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H27ClN6O2/c1-12(2)28-11-24-18-19(23-10-13-9-14(22)3-8-17(13)30)26-21(27-20(18)28)25-15-4-6-16(29)7-5-15/h3,8-9,11-12,15-16,29-30H,4-7,10H2,1-2H3,(H2,23,25,26,27)
InChIKeyCKBQQVRNWKMAPJ-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.09
Rot. Bonds6

About 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579159) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579159
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H27ClN6O2/c1-12(2)28-11-24-18-19(23-10-13-9-14(22)3-8-17(13)30)26-21(27-20(18)28)25-15-4-6-16(29)7-5-15/h3,8-9,11-12,15-16,29-30H,4-7,10H2,1-2H3,(H2,23,25,26,27)
InChIKeyCKBQQVRNWKMAPJ-UHFFFAOYSA-N
XLogP4.09
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579159) is 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is CKBQQVRNWKMAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-12(2)28-11-24-18-19(23-10-13-9-14(22)3-8-17(13)30)26-21(27-20(18)28)25-15-4-6-16(29)7-5-15/h3,8-9,11-12,15-16,29-30H,4-7,10H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 430.94 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[2-[(4-hydroxycyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).