N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

C21H19ClFN7S — CID 44519686

IUPACN-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCSC4)nc(-c4ccccc4Cl)n3)c2c1
InChIInChI=1S/C21H19ClFN7S/c22-17-4-2-1-3-15(17)20-25-14(5-6-30-7-8-31-12-30)10-18(26-20)27-21-16-9-13(23)11-24-19(16)28-29-21/h1-4,9-11H,5-8,12H2,(H2,24,25,26,27,28,29)
InChIKeyAQMZNHKMLXMGBN-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 44519686) has the molecular formula C21H19ClFN7S and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID44519686
Molecular FormulaC21H19ClFN7S
Molecular Weight455.95 g/mol
Exact Mass455.11
IUPAC NameN-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCSC4)nc(-c4ccccc4Cl)n3)c2c1
InChIInChI=1S/C21H19ClFN7S/c22-17-4-2-1-3-15(17)20-25-14(5-6-30-7-8-31-12-30)10-18(26-20)27-21-16-9-13(23)11-24-19(16)28-29-21/h1-4,9-11H,5-8,12H2,(H2,24,25,26,27,28,29)
InChIKeyAQMZNHKMLXMGBN-UHFFFAOYSA-N
XLogP4.50
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 44519686) is N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is Fc1cnc2n[nH]c(Nc3cc(CCN4CCSC4)nc(-c4ccccc4Cl)n3)c2c1.
What is the InChIKey of N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is AQMZNHKMLXMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7S/c22-17-4-2-1-3-15(17)20-25-14(5-6-30-7-8-31-12-30)10-18(26-20)27-21-16-9-13(23)11-24-19(16)28-29-21/h1-4,9-11H,5-8,12H2,(H2,24,25,26,27,28,29).
What are the key properties of N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 455.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-6-[2-(1,3-thiazolidin-3-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 44519686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).