(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide

C25H28F3N9O4S — CID 146199349

IUPAC(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide
SMILESC=N/C(=C\C=C(/C)S(N)(=O)=O)CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O
InChIInChI=1S/C25H28F3N9O4S/c1-12(42(29,39)40)6-9-16(30-4)10-31-21-24(38)37(14(3)25(26,27)28)22-18(35-21)13(2)34-20(36-22)17-19(15-7-8-15)32-11-33-23(17)41-5/h6,9,11,14-15H,4,7-8,10H2,1-3,5H3,(H,31,35)(H2,29,39,40)/b12-6+,16-9-/t14-/m0/s1
InChIKeySBDUKYXTEPCZOZ-BMFRMFGSSA-N
MW607.62 g/mol
LogP3.15
Rot. Bonds10

About (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide

(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide (PubChem CID 146199349) has the molecular formula C25H28F3N9O4S and a molecular weight of 607.62 g/mol. Its IUPAC name is (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide.

Molecular Properties

Compound Name(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide
PubChem CID146199349
Molecular FormulaC25H28F3N9O4S
Molecular Weight607.62 g/mol
Exact Mass607.19
IUPAC Name(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide
SMILESC=N/C(=C\C=C(/C)S(N)(=O)=O)CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O
InChIInChI=1S/C25H28F3N9O4S/c1-12(42(29,39)40)6-9-16(30-4)10-31-21-24(38)37(14(3)25(26,27)28)22-18(35-21)13(2)34-20(36-22)17-19(15-7-8-15)32-11-33-23(17)41-5/h6,9,11,14-15H,4,7-8,10H2,1-3,5H3,(H,31,35)(H2,29,39,40)/b12-6+,16-9-/t14-/m0/s1
InChIKeySBDUKYXTEPCZOZ-BMFRMFGSSA-N
XLogP3.15
TPSA180.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide?
The IUPAC name of (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide (CID 146199349) is (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide.
What is the SMILES notation for (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide?
The canonical SMILES for (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide is C=N/C(=C\C=C(/C)S(N)(=O)=O)CNc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n([C@@H](C)C(F)(F)F)c1=O.
What is the InChIKey of (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide?
The InChIKey is SBDUKYXTEPCZOZ-BMFRMFGSSA-N. The full InChI is InChI=1S/C25H28F3N9O4S/c1-12(42(29,39)40)6-9-16(30-4)10-31-21-24(38)37(14(3)25(26,27)28)22-18(35-21)13(2)34-20(36-22)17-19(15-7-8-15)32-11-33-23(17)41-5/h6,9,11,14-15H,4,7-8,10H2,1-3,5H3,(H,31,35)(H2,29,39,40)/b12-6+,16-9-/t14-/m0/s1.
What are the key properties of (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide?
(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide has a molecular weight of 607.62 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide is sourced from PubChem (CID 146199349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).