4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine

C24H24Cl2FN7 — CID 127045114

IUPAC4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine
SMILESCC(Nc1nc(N)nc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN7/c1-13(21-18(25)3-4-19(27)22(21)26)31-23-17-10-14(2-5-20(17)32-24(28)33-23)15-11-30-34(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H3,28,31,32,33)
InChIKeyQTBWGIVMQAJFJW-UHFFFAOYSA-N
MW500.41 g/mol
LogP5.62
Rot. Bonds5

About 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine

4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine (PubChem CID 127045114) has the molecular formula C24H24Cl2FN7 and a molecular weight of 500.41 g/mol. Its IUPAC name is 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine
PubChem CID127045114
Molecular FormulaC24H24Cl2FN7
Molecular Weight500.41 g/mol
Exact Mass499.15
IUPAC Name4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine
SMILESCC(Nc1nc(N)nc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN7/c1-13(21-18(25)3-4-19(27)22(21)26)31-23-17-10-14(2-5-20(17)32-24(28)33-23)15-11-30-34(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H3,28,31,32,33)
InChIKeyQTBWGIVMQAJFJW-UHFFFAOYSA-N
XLogP5.62
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 81
CID 6539423
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426
Pyrazolo[1,5-b]pyridazine deriv. 90
CID 6539432
Pyrazolo[1,5-b]pyridazine deriv. 94
CID 6539436
Aminoquinazoline, 19
CID 24863072
Aminoquinazoline, 18
CID 24863671
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
3-(2,6-dichlorophenyl)-7-N-[4-(diethylamino)butyl]-1,6-naphthyridine-2,7-diamine
CID 5330145
1-(3,5-dichlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093258
3-(1-(2,6-dichloro-3-fluorophenyl)ethyl)-2-methyl-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (6)
CID 118988689
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
4-[5-chloro-2-(4-fluorophenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 9935331

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine (CID 127045114) is 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine is CC(Nc1nc(N)nc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine?
The InChIKey is QTBWGIVMQAJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN7/c1-13(21-18(25)3-4-19(27)22(21)26)31-23-17-10-14(2-5-20(17)32-24(28)33-23)15-11-30-34(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H3,28,31,32,33).
What are the key properties of 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine?
4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine has a molecular weight of 500.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 127045114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).