9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C88H52N8S2 — CID 159074766

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 159074766) has the molecular formula C88H52N8S2 and a molecular weight of 1290.60 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 159074766
• Molecular Formula: C88H52N8S2
• Molecular Weight: 1290.60 g/mol
• Exact Mass: 1289.41
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)cc3)nc3ncccc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7c7ccccc7c65)cc4)nc4ncccc34)cc2)cc1
• InChI: InChI=1S/C47H28N4S.C41H24N4S/c1-2-11-29(12-3-1)30-20-22-31(23-21-30)43-38-17-10-28-48-47(38)50-46(49-43)32-24-26-33(27-25-32)51-39-18-8-6-15-36(39)42-44(51)35-14-5-4-13-34(35)41-37-16-7-9-19-40(37)52-45(41)42;1-2-11-25(12-3-1)37-32-17-10-24-42-41(32)44-40(43-37)26-20-22-27(23-21-26)45-33-18-8-6-15-30(33)36-38(45)29-14-5-4-13-28(29)35-31-16-7-9-19-34(31)46-39(35)36/h1-28H;1-24H/i;1D,2D,3D,11D,12D
• InChIKey: KACMAOSCPOGYNY-VTPBYRSQSA-N
• XLogP: 23.62
• TPSA: 87.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.60
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 159074766) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)cc3)nc3ncccc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7c7ccccc7c65)cc4)nc4ncccc34)cc2)cc1.

What is the InChIKey of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is KACMAOSCPOGYNY-VTPBYRSQSA-N. The full InChI is InChI=1S/C47H28N4S.C41H24N4S/c1-2-11-29(12-3-1)30-20-22-31(23-21-30)43-38-17-10-28-48-47(38)50-46(49-43)32-24-26-33(27-25-32)51-39-18-8-6-15-36(39)42-44(51)35-14-5-4-13-34(35)41-37-16-7-9-19-40(37)52-45(41)42;1-2-11-25(12-3-1)37-32-17-10-24-42-41(32)44-40(43-37)26-20-22-27(23-21-26)45-33-18-8-6-15-30(33)36-38(45)29-14-5-4-13-28(29)35-31-16-7-9-19-34(31)46-39(35)36/h1-28H;1-24H/i;1D,2D,3D,11D,12D.

What are the key properties of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1290.60 g/mol, XLogP of 23.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 159074766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).