(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

C26H32N4O — CID 129034811

IUPAC(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
SMILESCOc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@H](CN1c1nc(C)cc(C)n1)C2
InChIInChI=1S/C26H32N4O/c1-15-10-16(2)29-24(28-15)30-14-18-13-25-7-6-21(30)23(18)26(25)8-9-27-22(25)11-17-4-5-19(31-3)12-20(17)26/h4-5,10,12,18,21-23,27H,6-9,11,13-14H2,1-3H3/t18-,21?,22?,23?,25?,26?/m0/s1
InChIKeyUIFYBFWAVQSNKT-HXTZOPKCSA-N
MW416.57 g/mol
LogP3.56
Rot. Bonds2

About (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (PubChem CID 129034811) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

Molecular Properties

Compound Name(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
PubChem CID129034811
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
SMILESCOc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@H](CN1c1nc(C)cc(C)n1)C2
InChIInChI=1S/C26H32N4O/c1-15-10-16(2)29-24(28-15)30-14-18-13-25-7-6-21(30)23(18)26(25)8-9-27-22(25)11-17-4-5-19(31-3)12-20(17)26/h4-5,10,12,18,21-23,27H,6-9,11,13-14H2,1-3H3/t18-,21?,22?,23?,25?,26?/m0/s1
InChIKeyUIFYBFWAVQSNKT-HXTZOPKCSA-N
XLogP3.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The IUPAC name of (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (CID 129034811) is (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.
What is the SMILES notation for (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The canonical SMILES for (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is COc1ccc2c(c1)C13CCNC(C2)C12CCC1C3[C@H](CN1c1nc(C)cc(C)n1)C2.
What is the InChIKey of (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The InChIKey is UIFYBFWAVQSNKT-HXTZOPKCSA-N. The full InChI is InChI=1S/C26H32N4O/c1-15-10-16(2)29-24(28-15)30-14-18-13-25-7-6-21(30)23(18)26(25)8-9-27-22(25)11-17-4-5-19(31-3)12-20(17)26/h4-5,10,12,18,21-23,27H,6-9,11,13-14H2,1-3H3/t18-,21?,22?,23?,25?,26?/m0/s1.
What are the key properties of (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
(3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene has a molecular weight of 416.57 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is sourced from PubChem (CID 129034811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).