24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C35H25N3S — CID 159010863

IUPAC24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCc1ncc(Cc2ccccc2)c(Cn2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)n1
InChIInChI=1S/C35H25N3S/c1-22-36-20-24(19-23-11-3-2-4-12-23)29(37-22)21-38-30-17-9-7-15-27(30)32-25-13-5-6-14-26(25)33-28-16-8-10-18-31(28)39-35(33)34(32)38/h2-18,20H,19,21H2,1H3
InChIKeyXWXAEJOTVICEAQ-UHFFFAOYSA-N
MW519.67 g/mol
LogP9.05
Rot. Bonds4

About 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 159010863) has the molecular formula C35H25N3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID159010863
Molecular FormulaC35H25N3S
Molecular Weight519.67 g/mol
Exact Mass519.18
IUPAC Name24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCc1ncc(Cc2ccccc2)c(Cn2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)n1
InChIInChI=1S/C35H25N3S/c1-22-36-20-24(19-23-11-3-2-4-12-23)29(37-22)21-38-30-17-9-7-15-27(30)32-25-13-5-6-14-26(25)33-28-16-8-10-18-31(28)39-35(33)34(32)38/h2-18,20H,19,21H2,1H3
InChIKeyXWXAEJOTVICEAQ-UHFFFAOYSA-N
XLogP9.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 159010863) is 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is Cc1ncc(Cc2ccccc2)c(Cn2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)n1.
What is the InChIKey of 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is XWXAEJOTVICEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3S/c1-22-36-20-24(19-23-11-3-2-4-12-23)29(37-22)21-38-30-17-9-7-15-27(30)32-25-13-5-6-14-26(25)33-28-16-8-10-18-31(28)39-35(33)34(32)38/h2-18,20H,19,21H2,1H3.
What are the key properties of 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 519.67 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[(5-benzyl-2-methylpyrimidin-4-yl)methyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 159010863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).