7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine

C23H30F3N9O — CID 162558826

IUPAC7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine
SMILESCN1CCN(c2nc3c(N4CCOCC4)nc(C4=CCCC=C(N)N=C4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N9O/c1-32-6-8-34(9-7-32)22-29-18-20(33-10-12-36-13-11-33)30-19(16-4-2-3-5-17(27)28-14-16)31-21(18)35(22)15-23(24,25)26/h4-5,14H,2-3,6-13,15,27H2,1H3
InChIKeyNZWLXVXRMVNTNN-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.03
Rot. Bonds4

About 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine

7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine (PubChem CID 162558826) has the molecular formula C23H30F3N9O and a molecular weight of 505.55 g/mol. Its IUPAC name is 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine.

Molecular Properties

Compound Name7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine
PubChem CID162558826
Molecular FormulaC23H30F3N9O
Molecular Weight505.55 g/mol
Exact Mass505.25
IUPAC Name7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine
SMILESCN1CCN(c2nc3c(N4CCOCC4)nc(C4=CCCC=C(N)N=C4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N9O/c1-32-6-8-34(9-7-32)22-29-18-20(33-10-12-36-13-11-33)30-19(16-4-2-3-5-17(27)28-14-16)31-21(18)35(22)15-23(24,25)26/h4-5,14H,2-3,6-13,15,27H2,1H3
InChIKeyNZWLXVXRMVNTNN-UHFFFAOYSA-N
XLogP2.03
TPSA100.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine?
The IUPAC name of 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine (CID 162558826) is 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine.
What is the SMILES notation for 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine?
The canonical SMILES for 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine is CN1CCN(c2nc3c(N4CCOCC4)nc(C4=CCCC=C(N)N=C4)nc3n2CC(F)(F)F)CC1.
What is the InChIKey of 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine?
The InChIKey is NZWLXVXRMVNTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N9O/c1-32-6-8-34(9-7-32)22-29-18-20(33-10-12-36-13-11-33)30-19(16-4-2-3-5-17(27)28-14-16)31-21(18)35(22)15-23(24,25)26/h4-5,14H,2-3,6-13,15,27H2,1H3.
What are the key properties of 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine?
7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine has a molecular weight of 505.55 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]-4,5-dihydroazocin-2-amine is sourced from PubChem (CID 162558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).