4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

C36H35N9O2S — CID 11549537

IUPAC4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C36H35N9O2S/c46-48(47)20-18-45(19-21-48)36-38-23-29-22-30(26-6-2-1-3-7-26)32(39-33(29)41-36)27-11-9-25(10-12-27)24-44-16-13-28(14-17-44)34-40-35(43-42-34)31-8-4-5-15-37-31/h1-12,15,22-23,28H,13-14,16-21,24H2,(H,40,42,43)
InChIKeyBUBLIDZZMNUPQQ-UHFFFAOYSA-N
MW657.80 g/mol
LogP5.15
Rot. Bonds7

About 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 11549537) has the molecular formula C36H35N9O2S and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID11549537
Molecular FormulaC36H35N9O2S
Molecular Weight657.80 g/mol
Exact Mass657.26
IUPAC Name4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C36H35N9O2S/c46-48(47)20-18-45(19-21-48)36-38-23-29-22-30(26-6-2-1-3-7-26)32(39-33(29)41-36)27-11-9-25(10-12-27)24-44-16-13-28(14-17-44)34-40-35(43-42-34)31-8-4-5-15-37-31/h1-12,15,22-23,28H,13-14,16-21,24H2,(H,40,42,43)
InChIKeyBUBLIDZZMNUPQQ-UHFFFAOYSA-N
XLogP5.15
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (CID 11549537) is 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BUBLIDZZMNUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O2S/c46-48(47)20-18-45(19-21-48)36-38-23-29-22-30(26-6-2-1-3-7-26)32(39-33(29)41-36)27-11-9-25(10-12-27)24-44-16-13-28(14-17-44)34-40-35(43-42-34)31-8-4-5-15-37-31/h1-12,15,22-23,28H,13-14,16-21,24H2,(H,40,42,43).
What are the key properties of 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 657.80 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 11549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).