4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride

C19H16ClN7O2 — CID 118131355

IUPAC4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride
SMILESCC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1cn[nH]c1.Cl
InChIInChI=1S/C19H15N7O2.ClH/c1-10(26-18-14(6-20)17(21)22-9-23-18)16-15(11-7-24-25-8-11)12-4-2-3-5-13(12)19(27)28-16;/h2-5,7-10H,1H3,(H,24,25)(H3,21,22,23,26);1H
InChIKeyAPUORFRSMIMOJN-UHFFFAOYSA-N
MW409.84 g/mol
LogP3.02
Rot. Bonds4

About 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride

4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride (PubChem CID 118131355) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride
PubChem CID118131355
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride
SMILESCC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1cn[nH]c1.Cl
InChIInChI=1S/C19H15N7O2.ClH/c1-10(26-18-14(6-20)17(21)22-9-23-18)16-15(11-7-24-25-8-11)12-4-2-3-5-13(12)19(27)28-16;/h2-5,7-10H,1H3,(H,24,25)(H3,21,22,23,26);1H
InChIKeyAPUORFRSMIMOJN-UHFFFAOYSA-N
XLogP3.02
TPSA146.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride (CID 118131355) is 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride is CC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1cn[nH]c1.Cl.
What is the InChIKey of 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is APUORFRSMIMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2.ClH/c1-10(26-18-14(6-20)17(21)22-9-23-18)16-15(11-7-24-25-8-11)12-4-2-3-5-13(12)19(27)28-16;/h2-5,7-10H,1H3,(H,24,25)(H3,21,22,23,26);1H.
What are the key properties of 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride?
4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 409.84 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 118131355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).