(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone

C22H20ClN5OS — CID 70965121

IUPAC(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone
SMILESO=C(C1=CCCS1)N1CC2C=CC=C(C2)Nc2ncc(Cl)c(n2)Nc2cccc1c2
InChIInChI=1S/C22H20ClN5OS/c23-18-12-24-22-26-15-5-1-4-14(10-15)13-28(21(29)19-8-3-9-30-19)17-7-2-6-16(11-17)25-20(18)27-22/h1-2,4-8,11-12,14H,3,9-10,13H2,(H2,24,25,26,27)
InChIKeyCMWBIYFJTDVLPS-UHFFFAOYSA-N
MW437.96 g/mol
LogP5.11
Rot. Bonds1

About (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone

(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone (PubChem CID 70965121) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone
PubChem CID70965121
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone
SMILESO=C(C1=CCCS1)N1CC2C=CC=C(C2)Nc2ncc(Cl)c(n2)Nc2cccc1c2
InChIInChI=1S/C22H20ClN5OS/c23-18-12-24-22-26-15-5-1-4-14(10-15)13-28(21(29)19-8-3-9-30-19)17-7-2-6-16(11-17)25-20(18)27-22/h1-2,4-8,11-12,14H,3,9-10,13H2,(H2,24,25,26,27)
InChIKeyCMWBIYFJTDVLPS-UHFFFAOYSA-N
XLogP5.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.96
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone with MolForge

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Related Compounds

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N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 44
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US11697648, Example 53
CID 156433141
N-[3-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethyl)sulfanylanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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N-[3-[[5-chloro-2-[4-(3-morpholin-4-ylpropylsulfanyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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US11697648, Example 26
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US11697648, Example 85
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US11697648, Example 107
CID 156511121
US11697648, Example 86
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N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
CID 162672009
N-[3-[(2-anilino-5-chloropyrimidin-4-yl)amino]phenyl]acetamide
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N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide
CID 44594548

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone?
The IUPAC name of (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone (CID 70965121) is (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone.
What is the SMILES notation for (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone?
The canonical SMILES for (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone is O=C(C1=CCCS1)N1CC2C=CC=C(C2)Nc2ncc(Cl)c(n2)Nc2cccc1c2.
What is the InChIKey of (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone?
The InChIKey is CMWBIYFJTDVLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c23-18-12-24-22-26-15-5-1-4-14(10-15)13-28(21(29)19-8-3-9-30-19)17-7-2-6-16(11-17)25-20(18)27-22/h1-2,4-8,11-12,14H,3,9-10,13H2,(H2,24,25,26,27).
What are the key properties of (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone?
(6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone has a molecular weight of 437.96 g/mol, XLogP of 5.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,4,8,14,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-14-yl)-(2,3-dihydrothiophen-5-yl)methanone is sourced from PubChem (CID 70965121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).