sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide

C68H68F2N16NaO5- — CID 157166978

IUPACsodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
SMILESC1CN(CC2CC2)CCN1.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CC6CC6)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[OH-]
InChIInChI=1S/C34H33FN8O2.C26H18FN6O2.C8H16N2.Na.H2O/c35-26-2-1-3-27(17-26)38-32(44)19-28-18-31(41-40-28)39-33-29-11-10-25(16-30(29)36-21-37-33)23-6-8-24(9-7-23)34(45)43-14-12-42(13-15-43)20-22-4-5-22;27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;1-2-8(1)7-10-5-3-9-4-6-10;;/h1-3,6-11,16-18,21-22H,4-5,12-15,19-20H2,(H,38,44)(H2,36,37,39,40,41);1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);8-9H,1-7H2;;1H2/q;-1;;+1;/p-1
InChIKeyXSWIQTVKXFPKRJ-UHFFFAOYSA-M
MW1250.38 g/mol
LogP6.92
Rot. Bonds18

About sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide

sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide (PubChem CID 157166978) has the molecular formula C68H68F2N16NaO5- and a molecular weight of 1250.38 g/mol. Its IUPAC name is sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide.

Molecular Properties

Compound Namesodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
PubChem CID157166978
Molecular FormulaC68H68F2N16NaO5-
Molecular Weight1250.38 g/mol
Exact Mass1249.54
IUPAC Namesodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
SMILESC1CN(CC2CC2)CCN1.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CC6CC6)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[OH-]
InChIInChI=1S/C34H33FN8O2.C26H18FN6O2.C8H16N2.Na.H2O/c35-26-2-1-3-27(17-26)38-32(44)19-28-18-31(41-40-28)39-33-29-11-10-25(16-30(29)36-21-37-33)23-6-8-24(9-7-23)34(45)43-14-12-42(13-15-43)20-22-4-5-22;27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;1-2-8(1)7-10-5-3-9-4-6-10;;/h1-3,6-11,16-18,21-22H,4-5,12-15,19-20H2,(H,38,44)(H2,36,37,39,40,41);1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);8-9H,1-7H2;;1H2/q;-1;;+1;/p-1
InChIKeyXSWIQTVKXFPKRJ-UHFFFAOYSA-M
XLogP6.92
TPSA277.07 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.38
LogP ≤ 56.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?
The IUPAC name of sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide (CID 157166978) is sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide.
What is the SMILES notation for sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?
The canonical SMILES for sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide is C1CN(CC2CC2)CCN1.O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CC6CC6)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?
The InChIKey is XSWIQTVKXFPKRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33FN8O2.C26H18FN6O2.C8H16N2.Na.H2O/c35-26-2-1-3-27(17-26)38-32(44)19-28-18-31(41-40-28)39-33-29-11-10-25(16-30(29)36-21-37-33)23-6-8-24(9-7-23)34(45)43-14-12-42(13-15-43)20-22-4-5-22;27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;1-2-8(1)7-10-5-3-9-4-6-10;;/h1-3,6-11,16-18,21-22H,4-5,12-15,19-20H2,(H,38,44)(H2,36,37,39,40,41);1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);8-9H,1-7H2;;1H2/q;-1;;+1;/p-1.
What are the key properties of sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?
sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide has a molecular weight of 1250.38 g/mol, XLogP of 6.92, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide is sourced from PubChem (CID 157166978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).