[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate

C22H29N7O4S — CID 176867962

IUPAC[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate
SMILESCc1cnc2c(c1)OC[C@@H]1CN(c3nc4c(c(NC(C)(C)COC(N)=O)n3)[S@](=O)CC4)CCN21
InChIInChI=1S/C22H29N7O4S/c1-13-8-16-19(24-9-13)29-6-5-28(10-14(29)11-32-16)21-25-15-4-7-34(31)17(15)18(26-21)27-22(2,3)12-33-20(23)30/h8-9,14H,4-7,10-12H2,1-3H3,(H2,23,30)(H,25,26,27)/t14-,34+/m0/s1
InChIKeySCCLVSUKORASCX-NOSOEOKASA-N
MW487.59 g/mol
LogP1.22
Rot. Bonds5

About [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate

[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate (PubChem CID 176867962) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 g/mol. Its IUPAC name is [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate.

Molecular Properties

Compound Name[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate
PubChem CID176867962
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate
SMILESCc1cnc2c(c1)OC[C@@H]1CN(c3nc4c(c(NC(C)(C)COC(N)=O)n3)[S@](=O)CC4)CCN21
InChIInChI=1S/C22H29N7O4S/c1-13-8-16-19(24-9-13)29-6-5-28(10-14(29)11-32-16)21-25-15-4-7-34(31)17(15)18(26-21)27-22(2,3)12-33-20(23)30/h8-9,14H,4-7,10-12H2,1-3H3,(H2,23,30)(H,25,26,27)/t14-,34+/m0/s1
InChIKeySCCLVSUKORASCX-NOSOEOKASA-N
XLogP1.22
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate?
The IUPAC name of [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate (CID 176867962) is [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate.
What is the SMILES notation for [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate?
The canonical SMILES for [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate is Cc1cnc2c(c1)OC[C@@H]1CN(c3nc4c(c(NC(C)(C)COC(N)=O)n3)[S@](=O)CC4)CCN21.
What is the InChIKey of [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate?
The InChIKey is SCCLVSUKORASCX-NOSOEOKASA-N. The full InChI is InChI=1S/C22H29N7O4S/c1-13-8-16-19(24-9-13)29-6-5-28(10-14(29)11-32-16)21-25-15-4-7-34(31)17(15)18(26-21)27-22(2,3)12-33-20(23)30/h8-9,14H,4-7,10-12H2,1-3H3,(H2,23,30)(H,25,26,27)/t14-,34+/m0/s1.
What are the key properties of [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate?
[2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate has a molecular weight of 487.59 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[(5R)-2-[(10S)-5-methyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propyl] carbamate is sourced from PubChem (CID 176867962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).