1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea

C24H25FN8O2S — CID 146427427

IUPAC1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C24H25FN8O2S/c1-13(15-8-16(25)10-26-9-15)27-23-31-19(20-21(32-23)28-14(2)36-20)22(34)33-11-18(12-33)30-24(35)29-17-6-4-3-5-7-17/h3-10,13,18,22,34H,11-12H2,1-2H3,(H,27,31,32)(H2,29,30,35)/t13-,22?/m0/s1
InChIKeyHFSKXXYFHHQDNL-JHAYDQECSA-N
MW508.58 g/mol
LogP3.60
Rot. Bonds7

About 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea

1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea (PubChem CID 146427427) has the molecular formula C24H25FN8O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea
PubChem CID146427427
Molecular FormulaC24H25FN8O2S
Molecular Weight508.58 g/mol
Exact Mass508.18
IUPAC Name1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C24H25FN8O2S/c1-13(15-8-16(25)10-26-9-15)27-23-31-19(20-21(32-23)28-14(2)36-20)22(34)33-11-18(12-33)30-24(35)29-17-6-4-3-5-7-17/h3-10,13,18,22,34H,11-12H2,1-2H3,(H,27,31,32)(H2,29,30,35)/t13-,22?/m0/s1
InChIKeyHFSKXXYFHHQDNL-JHAYDQECSA-N
XLogP3.60
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea with MolForge

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Related Compounds

2-[[4-[4-(4-Fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-1-pyridin-4-ylethanol
CID 155512104
(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
CID 56952617
3-Fluoro-2-[4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 56952816
3-Fluoro-2-[7-fluoro-4-[[6-(hydroxymethyl)pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 56952914
[2-(4-Fluorophenyl)-3-[2-(1,3-thiazol-5-ylmethylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824457
[2-(4-Fluorophenyl)-3-[2-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824500
[2-(4-Fluorophenyl)-3-[2-[1-(1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824537
[3-[2-(1,3-Benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824625
(1R)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
CID 66801503
[6-[[2-(2-Chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]methanol
CID 66801664
[6-[[2-(2-Chloro-6-fluorophenyl)-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]methanol
CID 68156590
1-[6-[[2-(2-Chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
CID 76446345

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea (CID 146427427) is 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1.
What is the InChIKey of 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea?
The InChIKey is HFSKXXYFHHQDNL-JHAYDQECSA-N. The full InChI is InChI=1S/C24H25FN8O2S/c1-13(15-8-16(25)10-26-9-15)27-23-31-19(20-21(32-23)28-14(2)36-20)22(34)33-11-18(12-33)30-24(35)29-17-6-4-3-5-7-17/h3-10,13,18,22,34H,11-12H2,1-2H3,(H,27,31,32)(H2,29,30,35)/t13-,22?/m0/s1.
What are the key properties of 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea?
1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea has a molecular weight of 508.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-phenylurea is sourced from PubChem (CID 146427427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).