(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

C28H37N5O — CID 90397730

IUPAC(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESCNCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1
InChIInChI=1S/C28H37N5O/c1-17-12-18(2)31-26(30-17)33-16-20-15-27-7-6-23(33)25(20)28(27)8-10-32(11-9-29-3)24(27)13-19-4-5-21(34)14-22(19)28/h4-5,12,14,20,23-25,29,34H,6-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1
InChIKeyBJWIQLWWEXEEIR-FHRHOYQYSA-N
MW459.64 g/mol
LogP3.19
Rot. Bonds4

About (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (PubChem CID 90397730) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

Molecular Properties

Compound Name(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
PubChem CID90397730
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESCNCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1
InChIInChI=1S/C28H37N5O/c1-17-12-18(2)31-26(30-17)33-16-20-15-27-7-6-23(33)25(20)28(27)8-10-32(11-9-29-3)24(27)13-19-4-5-21(34)14-22(19)28/h4-5,12,14,20,23-25,29,34H,6-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1
InChIKeyBJWIQLWWEXEEIR-FHRHOYQYSA-N
XLogP3.19
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The IUPAC name of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (CID 90397730) is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.
What is the SMILES notation for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The canonical SMILES for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is CNCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1.
What is the InChIKey of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The InChIKey is BJWIQLWWEXEEIR-FHRHOYQYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-17-12-18(2)31-26(30-17)33-16-20-15-27-7-6-23(33)25(20)28(27)8-10-32(11-9-29-3)24(27)13-19-4-5-21(34)14-22(19)28/h4-5,12,14,20,23-25,29,34H,6-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1.
What are the key properties of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol has a molecular weight of 459.64 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is sourced from PubChem (CID 90397730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).