5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine

C18H20FN7O2S — CID 71271514

IUPAC5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(N)nc(NCc3nnc(C)s3)c2F)nc1
InChIInChI=1S/C18H20FN7O2S/c1-9-25-26-14(29-9)7-22-16-15(19)17(24-18(20)23-16)28-8-10-5-12(10)13-4-3-11(27-2)6-21-13/h3-4,6,10,12H,5,7-8H2,1-2H3,(H3,20,22,23,24)/t10-,12+/m1/s1
InChIKeyUKHNFAFLUGJZRU-PWSUYJOCSA-N
MW417.47 g/mol
LogP2.56
Rot. Bonds8

About 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine

5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 71271514) has the molecular formula C18H20FN7O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID71271514
Molecular FormulaC18H20FN7O2S
Molecular Weight417.47 g/mol
Exact Mass417.14
IUPAC Name5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(N)nc(NCc3nnc(C)s3)c2F)nc1
InChIInChI=1S/C18H20FN7O2S/c1-9-25-26-14(29-9)7-22-16-15(19)17(24-18(20)23-16)28-8-10-5-12(10)13-4-3-11(27-2)6-21-13/h3-4,6,10,12H,5,7-8H2,1-2H3,(H3,20,22,23,24)/t10-,12+/m1/s1
InChIKeyUKHNFAFLUGJZRU-PWSUYJOCSA-N
XLogP2.56
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 71271514) is 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine is COc1ccc([C@H]2C[C@@H]2COc2nc(N)nc(NCc3nnc(C)s3)c2F)nc1.
What is the InChIKey of 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is UKHNFAFLUGJZRU-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H20FN7O2S/c1-9-25-26-14(29-9)7-22-16-15(19)17(24-18(20)23-16)28-8-10-5-12(10)13-4-3-11(27-2)6-21-13/h3-4,6,10,12H,5,7-8H2,1-2H3,(H3,20,22,23,24)/t10-,12+/m1/s1.
What are the key properties of 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 417.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71271514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).