9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C36H21N5 — CID 130259832

About 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130259832) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 130259832
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: Cc1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2cccnc12
• InChI: InChI=1S/C36H21N5/c1-20-33-27(13-8-18-37-33)39-36(38-20)40-29-15-7-5-12-24(29)31-30(40)19-26-23-11-4-6-14-28(23)41-34-22-10-3-2-9-21(22)16-17-25(34)32(31)35(26)41/h2-19H,1H3
• InChIKey: NXNQSLDNXGIVHG-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 130259832) is 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is Cc1nc(-n2c3ccccc3c3c4c5ccc6ccccc6c5n5c6ccccc6c(cc32)c45)nc2cccnc12.

What is the InChIKey of 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is NXNQSLDNXGIVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5/c1-20-33-27(13-8-18-37-33)39-36(38-20)40-29-15-7-5-12-24(29)31-30(40)19-26-23-11-4-6-14-28(23)41-34-22-10-3-2-9-21(22)16-17-25(34)32(31)35(26)41/h2-19H,1H3.

What are the key properties of 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 523.60 g/mol, XLogP of 8.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130259832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).