1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea

C24H23FN8OS — CID 24765001

IUPAC1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2
InChIInChI=1S/C24H23FN8OS/c25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t15-/m1/s1
InChIKeyNZQIVIPHCIWKRN-OAHLLOKOSA-N
MW490.57 g/mol
LogP3.56
Rot. Bonds5

About 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea

1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea (PubChem CID 24765001) has the molecular formula C24H23FN8OS and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea
PubChem CID24765001
Molecular FormulaC24H23FN8OS
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2
InChIInChI=1S/C24H23FN8OS/c25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t15-/m1/s1
InChIKeyNZQIVIPHCIWKRN-OAHLLOKOSA-N
XLogP3.56
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea (CID 24765001) is 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea is O=C(NC[C@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.
What is the InChIKey of 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea?
The InChIKey is NZQIVIPHCIWKRN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23FN8OS/c25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t15-/m1/s1.
What are the key properties of 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea?
1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea has a molecular weight of 490.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 24765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).