(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C21H26N4 — CID 122690041

IUPAC(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2ncccn2)cc13
InChIInChI=1S/C21H26N4/c1-25-12-9-21-8-3-2-5-17(21)19(25)13-15-6-7-16(14-18(15)21)24-20-22-10-4-11-23-20/h4,6-7,10-11,14,17,19H,2-3,5,8-9,12-13H2,1H3,(H,22,23,24)/t17-,19+,21+/m0/s1
InChIKeyHZXNFFUIEXCYPN-FBBABVLZSA-N
MW334.47 g/mol
LogP3.91
Rot. Bonds2

About (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 122690041) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID122690041
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2ncccn2)cc13
InChIInChI=1S/C21H26N4/c1-25-12-9-21-8-3-2-5-17(21)19(25)13-15-6-7-16(14-18(15)21)24-20-22-10-4-11-23-20/h4,6-7,10-11,14,17,19H,2-3,5,8-9,12-13H2,1H3,(H,22,23,24)/t17-,19+,21+/m0/s1
InChIKeyHZXNFFUIEXCYPN-FBBABVLZSA-N
XLogP3.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 122690041) is (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Nc2ncccn2)cc13.
What is the InChIKey of (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is HZXNFFUIEXCYPN-FBBABVLZSA-N. The full InChI is InChI=1S/C21H26N4/c1-25-12-9-21-8-3-2-5-17(21)19(25)13-15-6-7-16(14-18(15)21)24-20-22-10-4-11-23-20/h4,6-7,10-11,14,17,19H,2-3,5,8-9,12-13H2,1H3,(H,22,23,24)/t17-,19+,21+/m0/s1.
What are the key properties of (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 334.47 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-methyl-N-pyrimidin-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 122690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).