1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C32H40FN7O6S2 — CID 167136013

IUPAC1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
SMILESC/C(F)=C(\C=C(/C)Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CCC3)sc21)C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H40FN7O6S2/c1-20(14-24(21(2)33)28(42)38-12-10-37(11-13-38)27(41)23-6-7-23)17-40-30-25(15-26(47-30)48(45,46)35-32(3)8-5-9-32)29(43)39(31(40)44)19-22-16-34-36(4)18-22/h14-16,18,23,35H,5-13,17,19H2,1-4H3/b20-14+,24-21-
InChIKeyDTUICKDPNQDDCZ-FSLJXPDXSA-N
MW701.85 g/mol
LogP2.50
Rot. Bonds10

About 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167136013) has the molecular formula C32H40FN7O6S2 and a molecular weight of 701.85 g/mol. Its IUPAC name is 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
PubChem CID167136013
Molecular FormulaC32H40FN7O6S2
Molecular Weight701.85 g/mol
Exact Mass701.25
IUPAC Name1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
SMILESC/C(F)=C(\C=C(/C)Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CCC3)sc21)C(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C32H40FN7O6S2/c1-20(14-24(21(2)33)28(42)38-12-10-37(11-13-38)27(41)23-6-7-23)17-40-30-25(15-26(47-30)48(45,46)35-32(3)8-5-9-32)29(43)39(31(40)44)19-22-16-34-36(4)18-22/h14-16,18,23,35H,5-13,17,19H2,1-4H3/b20-14+,24-21-
InChIKeyDTUICKDPNQDDCZ-FSLJXPDXSA-N
XLogP2.50
TPSA148.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?
The IUPAC name of 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167136013) is 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.
What is the SMILES notation for 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?
The canonical SMILES for 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is C/C(F)=C(\C=C(/C)Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CCC3)sc21)C(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?
The InChIKey is DTUICKDPNQDDCZ-FSLJXPDXSA-N. The full InChI is InChI=1S/C32H40FN7O6S2/c1-20(14-24(21(2)33)28(42)38-12-10-37(11-13-38)27(41)23-6-7-23)17-40-30-25(15-26(47-30)48(45,46)35-32(3)8-5-9-32)29(43)39(31(40)44)19-22-16-34-36(4)18-22/h14-16,18,23,35H,5-13,17,19H2,1-4H3/b20-14+,24-21-.
What are the key properties of 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?
1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 701.85 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-5-fluoro-2-methylhexa-2,4-dienyl]-N-(1-methylcyclobutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167136013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).