6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine

C20H22FN7OS — CID 71532277

IUPAC6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1nnc(CNc2nc(N)nc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)c2F)s1
InChIInChI=1S/C20H22FN7OS/c1-10-27-28-16(30-10)8-23-18-17(21)19(26-20(22)25-18)29-9-12-7-13(12)15-6-5-11-3-2-4-14(11)24-15/h5-6,12-13H,2-4,7-9H2,1H3,(H3,22,23,25,26)/t12-,13+/m1/s1
InChIKeyVGQVCSXKCPHNPV-OLZOCXBDSA-N
MW427.51 g/mol
LogP3.04
Rot. Bonds7

About 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine

6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 71532277) has the molecular formula C20H22FN7OS and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID71532277
Molecular FormulaC20H22FN7OS
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC Name6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1nnc(CNc2nc(N)nc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)c2F)s1
InChIInChI=1S/C20H22FN7OS/c1-10-27-28-16(30-10)8-23-18-17(21)19(26-20(22)25-18)29-9-12-7-13(12)15-6-5-11-3-2-4-14(11)24-15/h5-6,12-13H,2-4,7-9H2,1H3,(H3,22,23,25,26)/t12-,13+/m1/s1
InChIKeyVGQVCSXKCPHNPV-OLZOCXBDSA-N
XLogP3.04
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-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 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 71532277) is 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine is Cc1nnc(CNc2nc(N)nc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)c2F)s1.
What is the InChIKey of 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VGQVCSXKCPHNPV-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H22FN7OS/c1-10-27-28-16(30-10)8-23-18-17(21)19(26-20(22)25-18)29-9-12-7-13(12)15-6-5-11-3-2-4-14(11)24-15/h5-6,12-13H,2-4,7-9H2,1H3,(H3,22,23,25,26)/t12-,13+/m1/s1.
What are the key properties of 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine?
6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 427.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)cyclopropyl]methoxy]-5-fluoro-4-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71532277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).