2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol

C23H22ClN5O — CID 122549535

IUPAC2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2)cn1
InChIInChI=1S/C23H22ClN5O/c1-23(2,30)22-25-12-15(13-26-22)17-14-29-20(11-18(17)24)27-19-9-6-10-28(21(19)29)16-7-4-3-5-8-16/h3-5,7-8,11-14,30H,6,9-10H2,1-2H3
InChIKeyGZZJAUBTDCDPMJ-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.76
Rot. Bonds3

About 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol

2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol (PubChem CID 122549535) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol
PubChem CID122549535
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2)cn1
InChIInChI=1S/C23H22ClN5O/c1-23(2,30)22-25-12-15(13-26-22)17-14-29-20(11-18(17)24)27-19-9-6-10-28(21(19)29)16-7-4-3-5-8-16/h3-5,7-8,11-14,30H,6,9-10H2,1-2H3
InChIKeyGZZJAUBTDCDPMJ-UHFFFAOYSA-N
XLogP4.76
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol with MolForge

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Related Compounds

CID 6539020
CID 6539020
CID 6539021
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CID 25190878
CID 25190878
CID 73211886
CID 73211886
CID 9844057
CID 9844057
CID 9866128
CID 9866128
CID 9908658
CID 9908658
CID 10070518
CID 10070518
CID 24744107
CID 24744107
CID 24744270
CID 24744270
CID 24745380
CID 24745380
CID 24745529
CID 24745529

Frequently Asked Questions

What is the IUPAC name of 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol (CID 122549535) is 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2)cn1.
What is the InChIKey of 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol?
The InChIKey is GZZJAUBTDCDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-23(2,30)22-25-12-15(13-26-22)17-14-29-20(11-18(17)24)27-19-9-6-10-28(21(19)29)16-7-4-3-5-8-16/h3-5,7-8,11-14,30H,6,9-10H2,1-2H3.
What are the key properties of 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol?
2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol has a molecular weight of 419.92 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(11-chloro-3-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 122549535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).