4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine

C22H24N6O — CID 164621751

IUPAC4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C22H24N6O/c1-4-16-13-20(28-27-16)25-21-18-7-5-6-8-19(18)24-22(26-21)23-14(2)15-9-11-17(29-3)12-10-15/h5-14H,4H2,1-3H3,(H3,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyNCKMPKOAKXPZJM-AWEZNQCLSA-N
MW388.48 g/mol
LogP4.84
Rot. Bonds7

About 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine

4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine (PubChem CID 164621751) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine
PubChem CID164621751
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C22H24N6O/c1-4-16-13-20(28-27-16)25-21-18-7-5-6-8-19(18)24-22(26-21)23-14(2)15-9-11-17(29-3)12-10-15/h5-14H,4H2,1-3H3,(H3,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyNCKMPKOAKXPZJM-AWEZNQCLSA-N
XLogP4.84
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine (CID 164621751) is 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine is CCc1cc(Nc2nc(N[C@@H](C)c3ccc(OC)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
The InChIKey is NCKMPKOAKXPZJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N6O/c1-4-16-13-20(28-27-16)25-21-18-7-5-6-8-19(18)24-22(26-21)23-14(2)15-9-11-17(29-3)12-10-15/h5-14H,4H2,1-3H3,(H3,23,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine?
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine has a molecular weight of 388.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 164621751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).