ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)

C54H61N21 — CID 90781460

IUPACethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
SMILESCC.CC.CCNc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1
InChIInChI=1S/C14H16N6.3C12H11N5.2C2H6/c1-3-15-14-16-11-7-5-4-6-10(11)13(18-14)17-12-8-9(2)19-20-12;3*1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12;2*1-2/h4-8H,3H2,1-2H3,(H3,15,16,17,18,19,20);3*2-7H,1H3,(H2,13,14,15,16,17);2*1-2H3
InChIKeyPPVMFOXBYOKEDV-UHFFFAOYSA-N
MW1004.23 g/mol
LogP12.10
Rot. Bonds10

About ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)

ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) (PubChem CID 90781460) has the molecular formula C54H61N21 and a molecular weight of 1004.23 g/mol. Its IUPAC name is ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine).

Molecular Properties

Compound Nameethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
PubChem CID90781460
Molecular FormulaC54H61N21
Molecular Weight1004.23 g/mol
Exact Mass1003.54
IUPAC Nameethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
SMILESCC.CC.CCNc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1
InChIInChI=1S/C14H16N6.3C12H11N5.2C2H6/c1-3-15-14-16-11-7-5-4-6-10(11)13(18-14)17-12-8-9(2)19-20-12;3*1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12;2*1-2/h4-8H,3H2,1-2H3,(H3,15,16,17,18,19,20);3*2-7H,1H3,(H2,13,14,15,16,17);2*1-2H3
InChIKeyPPVMFOXBYOKEDV-UHFFFAOYSA-N
XLogP12.10
TPSA277.99 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.23
LogP ≤ 512.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) with MolForge

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-(pyridin-4-yl)quinazolin-4-amine
CID 9901007
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinazoline-2,4-diamine
CID 9945436
2-N-[(4-methylphenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 168288764
N-(5-phenyl-1h-pyrazol-3-yl)-2-(4-pyridinyl)-4-quinazolinamine
CID 71295991
1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58514979
1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58514982
1-[(2-phenylquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 136017234
N-(5-methyl-1H-pyrazol-3-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 9922444
N-(5-methyl-1H-pyrazol-3-yl)-2-piperazin-1-ylquinazolin-4-amine
CID 11990505
2-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 135397877
N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136631167
2-N-(5-fluoro-2-pyridinyl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 144341015

Frequently Asked Questions

What is the IUPAC name of ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?
The IUPAC name of ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) (CID 90781460) is ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine).
What is the SMILES notation for ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?
The canonical SMILES for ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) is CC.CC.CCNc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.
What is the InChIKey of ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?
The InChIKey is PPVMFOXBYOKEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6.3C12H11N5.2C2H6/c1-3-15-14-16-11-7-5-4-6-10(11)13(18-14)17-12-8-9(2)19-20-12;3*1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12;2*1-2/h4-8H,3H2,1-2H3,(H3,15,16,17,18,19,20);3*2-7H,1H3,(H2,13,14,15,16,17);2*1-2H3.
What are the key properties of ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?
ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) has a molecular weight of 1004.23 g/mol, XLogP of 12.10, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-N-ethyl-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) is sourced from PubChem (CID 90781460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).