(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]

C21H23ClN6O2S — CID 151072831

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]
SMILESCc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C=NCNC2)[C@H]2[C@H](C)O[C@H](C)CN42)s1
InChIInChI=1S/C21H23ClN6O2S/c1-10-6-28-17-13(4-21(7-23-9-24-8-21)19(28)12(3)29-10)26-15-16(20-25-5-11(2)31-20)27-30-18(15)14(17)22/h5,7,10,12,19,24H,4,6,8-9H2,1-3H3/t10-,12+,19-,21?/m1/s1
InChIKeyMIMKAYBZDLGPMC-MMWBIKDPSA-N
MW458.98 g/mol
LogP3.46
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]

(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] (PubChem CID 151072831) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene].

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]
PubChem CID151072831
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]
SMILESCc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C=NCNC2)[C@H]2[C@H](C)O[C@H](C)CN42)s1
InChIInChI=1S/C21H23ClN6O2S/c1-10-6-28-17-13(4-21(7-23-9-24-8-21)19(28)12(3)29-10)26-15-16(20-25-5-11(2)31-20)27-30-18(15)14(17)22/h5,7,10,12,19,24H,4,6,8-9H2,1-3H3/t10-,12+,19-,21?/m1/s1
InChIKeyMIMKAYBZDLGPMC-MMWBIKDPSA-N
XLogP3.46
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] (CID 151072831) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene].
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] is Cc1cnc(-c2noc3c(Cl)c4c(nc23)CC2(C=NCNC2)[C@H]2[C@H](C)O[C@H](C)CN42)s1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]?
The InChIKey is MIMKAYBZDLGPMC-MMWBIKDPSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c1-10-6-28-17-13(4-21(7-23-9-24-8-21)19(28)12(3)29-10)26-15-16(20-25-5-11(2)31-20)27-30-18(15)14(17)22/h5,7,10,12,19,24H,4,6,8-9H2,1-3H3/t10-,12+,19-,21?/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]?
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] has a molecular weight of 458.98 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(5-methyl-1,3-thiazol-2-yl)spiro[2,6-dihydro-1H-pyrimidine-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene] is sourced from PubChem (CID 151072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).