4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde

C33H40ClFN6O2S — CID 171565667

IUPAC4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(C2CCN(CC3CCN(c4cccc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)c4)CC3)CC2)cc1F
InChIInChI=1S/C33H40ClFN6O2S/c34-28-20-36-33(37-21-28)38-29-10-16-41(17-11-29)44(43)31-3-1-2-30(19-31)40-14-6-24(7-15-40)22-39-12-8-25(9-13-39)26-4-5-27(23-42)32(35)18-26/h1-5,18-21,23-25,29H,6-17,22H2,(H,36,37,38)
InChIKeyKGPGZQWCRLHBCU-UHFFFAOYSA-N
MW639.24 g/mol
LogP5.78
Rot. Bonds9

About 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde

4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde (PubChem CID 171565667) has the molecular formula C33H40ClFN6O2S and a molecular weight of 639.24 g/mol. Its IUPAC name is 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde
PubChem CID171565667
Molecular FormulaC33H40ClFN6O2S
Molecular Weight639.24 g/mol
Exact Mass638.26
IUPAC Name4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(C2CCN(CC3CCN(c4cccc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)c4)CC3)CC2)cc1F
InChIInChI=1S/C33H40ClFN6O2S/c34-28-20-36-33(37-21-28)38-29-10-16-41(17-11-29)44(43)31-3-1-2-30(19-31)40-14-6-24(7-15-40)22-39-12-8-25(9-13-39)26-4-5-27(23-42)32(35)18-26/h1-5,18-21,23-25,29H,6-17,22H2,(H,36,37,38)
InChIKeyKGPGZQWCRLHBCU-UHFFFAOYSA-N
XLogP5.78
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde?
The IUPAC name of 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde (CID 171565667) is 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde is O=Cc1ccc(C2CCN(CC3CCN(c4cccc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)c4)CC3)CC2)cc1F.
What is the InChIKey of 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde?
The InChIKey is KGPGZQWCRLHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN6O2S/c34-28-20-36-33(37-21-28)38-29-10-16-41(17-11-29)44(43)31-3-1-2-30(19-31)40-14-6-24(7-15-40)22-39-12-8-25(9-13-39)26-4-5-27(23-42)32(35)18-26/h1-5,18-21,23-25,29H,6-17,22H2,(H,36,37,38).
What are the key properties of 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde?
4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde has a molecular weight of 639.24 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluorobenzaldehyde is sourced from PubChem (CID 171565667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).