20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine

C20H17Cl2N3O2S — CID 25176884

IUPAC20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)28-13-5-3-4-12(8-13)26-6-1-2-7-27-18/h3-5,8-11H,1-2,6-7H2,(H2,23,24,25)
InChIKeyFLKKRILCGIEOOD-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.74
Rot. Bonds

About 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine

20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine (PubChem CID 25176884) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine.

Molecular Properties

Compound Name20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine
PubChem CID25176884
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)28-13-5-3-4-12(8-13)26-6-1-2-7-27-18/h3-5,8-11H,1-2,6-7H2,(H2,23,24,25)
InChIKeyFLKKRILCGIEOOD-UHFFFAOYSA-N
XLogP5.74
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine with MolForge

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Related Compounds

4-(2,4-Dichloro-5-Methoxyphenyl)-6-Methylpyrimidin-2-Amine
CID 52940058
22-Methyl-13,18-Dioxa-7-Thia-3,5-Diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-Nonaen-4-Amine
CID 57383471
21-Methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine
CID 57398923
4-(2,4-Dichlorophenyl)-6-(3-phenylmethoxyphenyl)pyrimidin-2-amine
CID 171353446
4-(2,4-Dichlorophenyl)-6-(3-ethoxyphenyl)pyrimidin-2-amine
CID 126962330
20,22-Dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine
CID 25176881
21,23-Dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
CID 25176882
21,23-Dichloro-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
CID 25176883
4-Chloro-6-(2,4-dichloro-5-phenylmethoxyphenyl)pyrimidin-2-amine
CID 46914728
2-Amino-4-(5-benzyloxy-2,4-dichlorophenyl)-thieno[2,3-d]pyrimidine-6-carbonitrile
CID 57613522
2-[5-[2-Amino-6-(2-aminophenyl)sulfanylpyrimidin-4-yl]-2,4-dichlorophenoxy]acetonitrile
CID 57898690
2-[5-[2-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyrimidin-4-yl]-2,4-dichlorophenoxy]acetonitrile
CID 57898710

Frequently Asked Questions

What is the IUPAC name of 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine?
The IUPAC name of 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine (CID 25176884) is 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine.
What is the SMILES notation for 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine?
The canonical SMILES for 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine is Nc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2.
What is the InChIKey of 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine?
The InChIKey is FLKKRILCGIEOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)28-13-5-3-4-12(8-13)26-6-1-2-7-27-18/h3-5,8-11H,1-2,6-7H2,(H2,23,24,25).
What are the key properties of 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine?
20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine has a molecular weight of 434.35 g/mol, XLogP of 5.74, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20,22-dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine is sourced from PubChem (CID 25176884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).