4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C28H23F5N6O3S — CID 155578351

IUPAC4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C28H23F5N6O3S/c29-20-21(30)23(32)26(24(33)22(20)31)43(40,41)39-12-4-5-16(13-39)38-28-19(27(35)36-14-37-28)25(34)15-8-10-18(11-9-15)42-17-6-2-1-3-7-17/h1-3,6-11,14,16,34H,4-5,12-13H2,(H3,35,36,37,38)/b34-25+
InChIKeyMQIUPMSEWSJZIJ-YQCHCMBFSA-N
MW618.59 g/mol
LogP5.23
Rot. Bonds8

About 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 155578351) has the molecular formula C28H23F5N6O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
PubChem CID155578351
Molecular FormulaC28H23F5N6O3S
Molecular Weight618.59 g/mol
Exact Mass618.15
IUPAC Name4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C28H23F5N6O3S/c29-20-21(30)23(32)26(24(33)22(20)31)43(40,41)39-12-4-5-16(13-39)38-28-19(27(35)36-14-37-28)25(34)15-8-10-18(11-9-15)42-17-6-2-1-3-7-17/h1-3,6-11,14,16,34H,4-5,12-13H2,(H3,35,36,37,38)/b34-25+
InChIKeyMQIUPMSEWSJZIJ-YQCHCMBFSA-N
XLogP5.23
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167079816
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
4-N-[1-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane;1,2-xylene
CID 167480038
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 155578351) is 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is MQIUPMSEWSJZIJ-YQCHCMBFSA-N. The full InChI is InChI=1S/C28H23F5N6O3S/c29-20-21(30)23(32)26(24(33)22(20)31)43(40,41)39-12-4-5-16(13-39)38-28-19(27(35)36-14-37-28)25(34)15-8-10-18(11-9-15)42-17-6-2-1-3-7-17/h1-3,6-11,14,16,34H,4-5,12-13H2,(H3,35,36,37,38)/b34-25+.
What are the key properties of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 618.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 155578351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).