6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine

C22H29N5O — CID 166620103

IUPAC6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(N)ncn5)C4)CN23)cc1
InChIInChI=1S/C22H29N5O/c1-28-18-7-5-16(6-8-18)19-3-2-4-20-17-9-15(12-27(19)20)11-26(13-17)22-10-21(23)24-14-25-22/h5-8,10,14-15,17,19-20H,2-4,9,11-13H2,1H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1
InChIKeySVWQJPBNEYUNCP-ZSXHRAQDSA-N
MW379.51 g/mol
LogP3.12
Rot. Bonds3

About 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine

6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine (PubChem CID 166620103) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
PubChem CID166620103
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(N)ncn5)C4)CN23)cc1
InChIInChI=1S/C22H29N5O/c1-28-18-7-5-16(6-8-18)19-3-2-4-20-17-9-15(12-27(19)20)11-26(13-17)22-10-21(23)24-14-25-22/h5-8,10,14-15,17,19-20H,2-4,9,11-13H2,1H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1
InChIKeySVWQJPBNEYUNCP-ZSXHRAQDSA-N
XLogP3.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine?
The IUPAC name of 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine (CID 166620103) is 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(N)ncn5)C4)CN23)cc1.
What is the InChIKey of 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine?
The InChIKey is SVWQJPBNEYUNCP-ZSXHRAQDSA-N. The full InChI is InChI=1S/C22H29N5O/c1-28-18-7-5-16(6-8-18)19-3-2-4-20-17-9-15(12-27(19)20)11-26(13-17)22-10-21(23)24-14-25-22/h5-8,10,14-15,17,19-20H,2-4,9,11-13H2,1H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1.
What are the key properties of 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine?
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine has a molecular weight of 379.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine is sourced from PubChem (CID 166620103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).