6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

C19H16N8 — CID 87331408

IUPAC6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESC#Cc1c(N)nc(Nc2ccc3[nH]ncc3c2)nc1-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H16N8/c1-2-13-17(16-8-15(26-27-16)10-3-4-10)23-19(24-18(13)20)22-12-5-6-14-11(7-12)9-21-25-14/h1,5-10H,3-4H2,(H,21,25)(H,26,27)(H3,20,22,23,24)
InChIKeyFUEJAWNGQYUZJI-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.93
Rot. Bonds4

About 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 87331408) has the molecular formula C19H16N8 and a molecular weight of 356.39 g/mol. Its IUPAC name is 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
PubChem CID87331408
Molecular FormulaC19H16N8
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESC#Cc1c(N)nc(Nc2ccc3[nH]ncc3c2)nc1-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H16N8/c1-2-13-17(16-8-15(26-27-16)10-3-4-10)23-19(24-18(13)20)22-12-5-6-14-11(7-12)9-21-25-14/h1,5-10H,3-4H2,(H,21,25)(H,26,27)(H3,20,22,23,24)
InChIKeyFUEJAWNGQYUZJI-UHFFFAOYSA-N
XLogP2.93
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (CID 87331408) is 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is C#Cc1c(N)nc(Nc2ccc3[nH]ncc3c2)nc1-c1cc(C2CC2)[nH]n1.
What is the InChIKey of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is FUEJAWNGQYUZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8/c1-2-13-17(16-8-15(26-27-16)10-3-4-10)23-19(24-18(13)20)22-12-5-6-14-11(7-12)9-21-25-14/h1,5-10H,3-4H2,(H,21,25)(H,26,27)(H3,20,22,23,24).
What are the key properties of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 356.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87331408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).