7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H23N7O4S — CID 129219923

IUPAC7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)nc2C)C1
InChIInChI=1S/C27H23N7O4S/c1-3-20(35)33-12-10-16(14-33)31-24(36)23-22-21-18(9-11-28-25(21)39-23)34(27(37)32-22)19-13-29-26(30-15(19)2)38-17-7-5-4-6-8-17/h3-9,11,13,16H,1,10,12,14H2,2H3,(H,31,36)(H,32,37)/t16-/m1/s1
InChIKeyQVTXTYWNTLOORC-MRXNPFEDSA-N
MW541.59 g/mol
LogP4.39
Rot. Bonds6

About 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129219923) has the molecular formula C27H23N7O4S and a molecular weight of 541.59 g/mol. Its IUPAC name is 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129219923
Molecular FormulaC27H23N7O4S
Molecular Weight541.59 g/mol
Exact Mass541.15
IUPAC Name7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)nc2C)C1
InChIInChI=1S/C27H23N7O4S/c1-3-20(35)33-12-10-16(14-33)31-24(36)23-22-21-18(9-11-28-25(21)39-23)34(27(37)32-22)19-13-29-26(30-15(19)2)38-17-7-5-4-6-8-17/h3-9,11,13,16H,1,10,12,14H2,2H3,(H,31,36)(H,32,37)/t16-/m1/s1
InChIKeyQVTXTYWNTLOORC-MRXNPFEDSA-N
XLogP4.39
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129219923) is 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)nc2C)C1.
What is the InChIKey of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QVTXTYWNTLOORC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23N7O4S/c1-3-20(35)33-12-10-16(14-33)31-24(36)23-22-21-18(9-11-28-25(21)39-23)34(27(37)32-22)19-13-29-26(30-15(19)2)38-17-7-5-4-6-8-17/h3-9,11,13,16H,1,10,12,14H2,2H3,(H,31,36)(H,32,37)/t16-/m1/s1.
What are the key properties of 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129219923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).