N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C22H26F3N7O2S — CID 90788602

IUPACN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
InChIInChI=1S/C22H26F3N7O2S/c1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25/h2-5,11,15,26,33H,6-10,12H2,1H3,(H,28,34)(H2,27,29,30,31)/b26-13+
InChIKeyZDEGDNKFEOWRRE-LGJNPRDNSA-N
MW509.56 g/mol
LogP3.90
Rot. Bonds8

About N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 90788602) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID90788602
Molecular FormulaC22H26F3N7O2S
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC NameN-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\C)CC(N)=Nc1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
InChIInChI=1S/C22H26F3N7O2S/c1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25/h2-5,11,15,26,33H,6-10,12H2,1H3,(H,28,34)(H2,27,29,30,31)/b26-13+
InChIKeyZDEGDNKFEOWRRE-LGJNPRDNSA-N
XLogP3.90
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 90788602) is N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is [H]/N=C(\C)CC(N)=Nc1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is ZDEGDNKFEOWRRE-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25/h2-5,11,15,26,33H,6-10,12H2,1H3,(H,28,34)(H2,27,29,30,31)/b26-13+.
What are the key properties of N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 509.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-amino-3-iminobutylidene)amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 90788602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).