N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

C24H16FN7S — CID 139465591

IUPACN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESFc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C24H16FN7S/c25-19-11-17(3-4-18(19)16-12-28-29-13-16)30-22-5-6-26-23(32-22)15-2-1-14-9-21(31-20(14)10-15)24-27-7-8-33-24/h1-13,31H,(H,28,29)(H,26,30,32)
InChIKeyDDRNUVFEJKPILV-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.02
Rot. Bonds5

About N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (PubChem CID 139465591) has the molecular formula C24H16FN7S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
PubChem CID139465591
Molecular FormulaC24H16FN7S
Molecular Weight453.51 g/mol
Exact Mass453.12
IUPAC NameN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESFc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C24H16FN7S/c25-19-11-17(3-4-18(19)16-12-28-29-13-16)30-22-5-6-26-23(32-22)15-2-1-14-9-21(31-20(14)10-15)24-27-7-8-33-24/h1-13,31H,(H,28,29)(H,26,30,32)
InChIKeyDDRNUVFEJKPILV-UHFFFAOYSA-N
XLogP6.02
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The IUPAC name of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (CID 139465591) is N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is Fc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The InChIKey is DDRNUVFEJKPILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7S/c25-19-11-17(3-4-18(19)16-12-28-29-13-16)30-22-5-6-26-23(32-22)15-2-1-14-9-21(31-20(14)10-15)24-27-7-8-33-24/h1-13,31H,(H,28,29)(H,26,30,32).
What are the key properties of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine has a molecular weight of 453.51 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is sourced from PubChem (CID 139465591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).