(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H31N7O — CID 176501801

IUPAC(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3cc(N)ncn3)C2)CC1
InChIInChI=1S/C22H31N7O/c1-2-26-5-7-27(8-6-26)13-17-3-4-19-18-9-16(12-29(19)22(17)30)11-28(14-18)21-10-20(23)24-15-25-21/h3-4,10,15-16,18H,2,5-9,11-14H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1
InChIKeyIKHUBUFDQVWYKL-FUHWJXTLSA-N
MW409.54 g/mol
LogP0.98
Rot. Bonds4

About (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176501801) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176501801
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3cc(N)ncn3)C2)CC1
InChIInChI=1S/C22H31N7O/c1-2-26-5-7-27(8-6-26)13-17-3-4-19-18-9-16(12-29(19)22(17)30)11-28(14-18)21-10-20(23)24-15-25-21/h3-4,10,15-16,18H,2,5-9,11-14H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1
InChIKeyIKHUBUFDQVWYKL-FUHWJXTLSA-N
XLogP0.98
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641229
(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658542
(1R,9S)-11-(1,1-dioxothian-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660322
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644243
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655761
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
(1R,9S)-11-(2,3-dihydro-1H-inden-2-yl)-5-(morpholin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667680

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176501801) is (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCN1CCN(Cc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3cc(N)ncn3)C2)CC1.
What is the InChIKey of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IKHUBUFDQVWYKL-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H31N7O/c1-2-26-5-7-27(8-6-26)13-17-3-4-19-18-9-16(12-29(19)22(17)30)11-28(14-18)21-10-20(23)24-15-25-21/h3-4,10,15-16,18H,2,5-9,11-14H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.54 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176501801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).