[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid

C27H39N9O2 — CID 123252076

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCNCC3C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C27H39N9O2/c1-4-18-8-10-19(11-9-18)15-36-21-23(30-17(3)20-6-5-7-20)32-25(22(28)31-27(37)38)33-24(21)34-26(36)35-13-12-29-14-16(35)2/h1,16-20,29H,5-15H2,2-3H3,(H2,28,31)(H,37,38)(H,30,32,33)
InChIKeyHTNUPIHWTXBANG-UHFFFAOYSA-N
MW521.67 g/mol
LogP3.05
Rot. Bonds7

About [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123252076) has the molecular formula C27H39N9O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123252076
Molecular FormulaC27H39N9O2
Molecular Weight521.67 g/mol
Exact Mass521.32
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCNCC3C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C27H39N9O2/c1-4-18-8-10-19(11-9-18)15-36-21-23(30-17(3)20-6-5-7-20)32-25(22(28)31-27(37)38)33-24(21)34-26(36)35-13-12-29-14-16(35)2/h1,16-20,29H,5-15H2,2-3H3,(H2,28,31)(H,37,38)(H,30,32,33)
InChIKeyHTNUPIHWTXBANG-UHFFFAOYSA-N
XLogP3.05
TPSA146.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid (CID 123252076) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(N3CCNCC3C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is HTNUPIHWTXBANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O2/c1-4-18-8-10-19(11-9-18)15-36-21-23(30-17(3)20-6-5-7-20)32-25(22(28)31-27(37)38)33-24(21)34-26(36)35-13-12-29-14-16(35)2/h1,16-20,29H,5-15H2,2-3H3,(H2,28,31)(H,37,38)(H,30,32,33).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 521.67 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-methylpiperazin-1-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123252076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).