3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile

C38H20N6 — CID 130266264

IUPAC3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ncccc23)c1
InChIInChI=1S/C38H20N6/c39-21-22-9-7-10-23(19-22)35-27-14-8-18-40-37(27)42-38(41-35)44-31-17-6-2-12-25(31)33-32(44)20-28-24-11-1-4-15-29(24)43-30-16-5-3-13-26(30)34(33)36(28)43/h1-20H
InChIKeyNJXFGAUELYQFHY-UHFFFAOYSA-N
MW560.62 g/mol
LogP8.81
Rot. Bonds2

About 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile

3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 130266264) has the molecular formula C38H20N6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID130266264
Molecular FormulaC38H20N6
Molecular Weight560.62 g/mol
Exact Mass560.17
IUPAC Name3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ncccc23)c1
InChIInChI=1S/C38H20N6/c39-21-22-9-7-10-23(19-22)35-27-14-8-18-40-37(27)42-38(41-35)44-31-17-6-2-12-25(31)33-32(44)20-28-24-11-1-4-15-29(24)43-30-16-5-3-13-26(30)34(33)36(28)43/h1-20H
InChIKeyNJXFGAUELYQFHY-UHFFFAOYSA-N
XLogP8.81
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

13-[4-(3-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 140799356
3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 160833383
9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 140799368
13-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 140799276
4-[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinazolin-4-yl]benzonitrile
CID 130260550
9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130260229
2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-methylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 159862951
3-[2-(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(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile
CID 134403852
9-[4-(3-isocyanophenyl)pyrido[3,2-d]pyrimidin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 140799292
3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)quinazolin-4-yl]benzonitrile;9-(9-phenylpyrido[3,4-b]indol-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(5-pyrido[3,4-b]indol-9-yl-2-pyridinyl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 157171158
13-[4-(3-isocyanophenyl)pyrido[3,2-d]pyrimidin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 140799323
4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile
CID 138709198

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile (CID 130266264) is 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)nc3ncccc23)c1.
What is the InChIKey of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is NJXFGAUELYQFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N6/c39-21-22-9-7-10-23(19-22)35-27-14-8-18-40-37(27)42-38(41-35)44-31-17-6-2-12-25(31)33-32(44)20-28-24-11-1-4-15-29(24)43-30-16-5-3-13-26(30)34(33)36(28)43/h1-20H.
What are the key properties of 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile?
3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 560.62 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 130266264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).