N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide

C18H20F2N8O2S — CID 53353481

IUPACN-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1F
InChIInChI=1S/C18H20F2N8O2S/c1-3-7-31(29,30)28-17-14(20)15(11(19)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28)
InChIKeyATILRMFQWBMMEN-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.93
Rot. Bonds9

About N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide

N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide (PubChem CID 53353481) has the molecular formula C18H20F2N8O2S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide
PubChem CID53353481
Molecular FormulaC18H20F2N8O2S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC NameN-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1F
InChIInChI=1S/C18H20F2N8O2S/c1-3-7-31(29,30)28-17-14(20)15(11(19)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28)
InChIKeyATILRMFQWBMMEN-UHFFFAOYSA-N
XLogP2.93
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide (CID 53353481) is N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1F.
What is the InChIKey of N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is ATILRMFQWBMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O2S/c1-3-7-31(29,30)28-17-14(20)15(11(19)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28).
What are the key properties of N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide?
N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 450.48 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-3,5-difluoro-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 53353481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).