N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

C23H16N8S — CID 137387265

IUPACN-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESc1cc(Nc2ccc(-c3cn[nH]c3)cn2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1
InChIInChI=1S/C23H16N8S/c1-2-15(10-18-14(1)9-19(29-18)23-25-7-8-32-23)22-24-6-5-21(31-22)30-20-4-3-16(11-26-20)17-12-27-28-13-17/h1-13,29H,(H,27,28)(H,24,26,30,31)
InChIKeyHOLCWOBHOZOBIK-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.28
Rot. Bonds5

About N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (PubChem CID 137387265) has the molecular formula C23H16N8S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
PubChem CID137387265
Molecular FormulaC23H16N8S
Molecular Weight436.50 g/mol
Exact Mass436.12
IUPAC NameN-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESc1cc(Nc2ccc(-c3cn[nH]c3)cn2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1
InChIInChI=1S/C23H16N8S/c1-2-15(10-18-14(1)9-19(29-18)23-25-7-8-32-23)22-24-6-5-21(31-22)30-20-4-3-16(11-26-20)17-12-27-28-13-17/h1-13,29H,(H,27,28)(H,24,26,30,31)
InChIKeyHOLCWOBHOZOBIK-UHFFFAOYSA-N
XLogP5.28
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The IUPAC name of N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (CID 137387265) is N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The canonical SMILES for N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is c1cc(Nc2ccc(-c3cn[nH]c3)cn2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1.
What is the InChIKey of N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The InChIKey is HOLCWOBHOZOBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8S/c1-2-15(10-18-14(1)9-19(29-18)23-25-7-8-32-23)22-24-6-5-21(31-22)30-20-4-3-16(11-26-20)17-12-27-28-13-17/h1-13,29H,(H,27,28)(H,24,26,30,31).
What are the key properties of N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine has a molecular weight of 436.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is sourced from PubChem (CID 137387265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).