(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C33H29ClN10O2 — CID 135195520

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4ncccn4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C33H29ClN10O2/c1-20-6-3-9-28(21-7-4-8-22(14-21)31-26(39-33(20)46)17-38-42(31)2)43-19-37-25(16-30(43)45)24-15-23(34)10-11-29(24)44-18-27(40-41-44)32-35-12-5-13-36-32/h4-5,7-8,10-20,28H,3,6,9H2,1-2H3,(H,39,46)/t20-,28+/m1/s1
InChIKeyUZJHRIIFZFIFRS-NGOKVRLYSA-N
MW633.12 g/mol
LogP5.35
Rot. Bonds4

About (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 135195520) has the molecular formula C33H29ClN10O2 and a molecular weight of 633.12 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID135195520
Molecular FormulaC33H29ClN10O2
Molecular Weight633.12 g/mol
Exact Mass632.22
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4ncccn4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C33H29ClN10O2/c1-20-6-3-9-28(21-7-4-8-22(14-21)31-26(39-33(20)46)17-38-42(31)2)43-19-37-25(16-30(43)45)24-15-23(34)10-11-29(24)44-18-27(40-41-44)32-35-12-5-13-36-32/h4-5,7-8,10-20,28H,3,6,9H2,1-2H3,(H,39,46)/t20-,28+/m1/s1
InChIKeyUZJHRIIFZFIFRS-NGOKVRLYSA-N
XLogP5.35
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 135195520) is (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(-c4ncccn4)nn3)cc2=O)c2cccc(c2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is UZJHRIIFZFIFRS-NGOKVRLYSA-N. The full InChI is InChI=1S/C33H29ClN10O2/c1-20-6-3-9-28(21-7-4-8-22(14-21)31-26(39-33(20)46)17-38-42(31)2)43-19-37-25(16-30(43)45)24-15-23(34)10-11-29(24)44-18-27(40-41-44)32-35-12-5-13-36-32/h4-5,7-8,10-20,28H,3,6,9H2,1-2H3,(H,39,46)/t20-,28+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 633.12 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 135195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).