4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C28H22F6N6O4S — CID 167079816

IUPAC4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1N[C@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OC(F)F)C1
InChIInChI=1S/C28H22F6N6O4S/c29-19-20(30)22(32)25(24(21(19)31)44-28(33)34)45(41,42)40-11-10-15(12-40)39-27-18(26(36)37-13-38-27)23(35)14-6-8-17(9-7-14)43-16-4-2-1-3-5-16/h1-9,13,15,28,35H,10-12H2,(H3,36,37,38,39)/b35-23+/t15-/m0/s1
InChIKeyUFTCAZIZDCAMSZ-SKUGEBNLSA-N
MW652.58 g/mol
LogP5.30
Rot. Bonds10

About 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 167079816) has the molecular formula C28H22F6N6O4S and a molecular weight of 652.58 g/mol. Its IUPAC name is 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
PubChem CID167079816
Molecular FormulaC28H22F6N6O4S
Molecular Weight652.58 g/mol
Exact Mass652.13
IUPAC Name4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1N[C@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OC(F)F)C1
InChIInChI=1S/C28H22F6N6O4S/c29-19-20(30)22(32)25(24(21(19)31)44-28(33)34)45(41,42)40-11-10-15(12-40)39-27-18(26(36)37-13-38-27)23(35)14-6-8-17(9-7-14)43-16-4-2-1-3-5-16/h1-9,13,15,28,35H,10-12H2,(H3,36,37,38,39)/b35-23+/t15-/m0/s1
InChIKeyUFTCAZIZDCAMSZ-SKUGEBNLSA-N
XLogP5.30
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 167079816) is 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1N[C@H]1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OC(F)F)C1.
What is the InChIKey of 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is UFTCAZIZDCAMSZ-SKUGEBNLSA-N. The full InChI is InChI=1S/C28H22F6N6O4S/c29-19-20(30)22(32)25(24(21(19)31)44-28(33)34)45(41,42)40-11-10-15(12-40)39-27-18(26(36)37-13-38-27)23(35)14-6-8-17(9-7-14)43-16-4-2-1-3-5-16/h1-9,13,15,28,35H,10-12H2,(H3,36,37,38,39)/b35-23+/t15-/m0/s1.
What are the key properties of 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 652.58 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-1-[2-(difluoromethoxy)-3,4,5,6-tetrafluorophenyl]sulfonylpyrrolidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 167079816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).