(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide

C23H25F2N7O2 — CID 137294767

IUPAC(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide
SMILESCOCCN/C=C\C(N)=N/c1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C23H25F2N7O2/c1-32-21(14-3-6-16(7-4-14)34-22(24)25)19-17(31-32)8-5-15-13-28-23(30-20(15)19)29-18(26)9-10-27-11-12-33-2/h3-4,6-7,9-10,13,22,27H,5,8,11-12H2,1-2H3,(H2,26,28,29,30)/b10-9-
InChIKeyVUQQOKPDVRIVNS-KTKRTIGZSA-N
MW469.50 g/mol
LogP2.98
Rot. Bonds9

About (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide

(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide (PubChem CID 137294767) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide
PubChem CID137294767
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide
SMILESCOCCN/C=C\C(N)=N/c1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C23H25F2N7O2/c1-32-21(14-3-6-16(7-4-14)34-22(24)25)19-17(31-32)8-5-15-13-28-23(30-20(15)19)29-18(26)9-10-27-11-12-33-2/h3-4,6-7,9-10,13,22,27H,5,8,11-12H2,1-2H3,(H2,26,28,29,30)/b10-9-
InChIKeyVUQQOKPDVRIVNS-KTKRTIGZSA-N
XLogP2.98
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide?
The IUPAC name of (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide (CID 137294767) is (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide.
What is the SMILES notation for (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide?
The canonical SMILES for (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide is COCCN/C=C\C(N)=N/c1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide?
The InChIKey is VUQQOKPDVRIVNS-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-32-21(14-3-6-16(7-4-14)34-22(24)25)19-17(31-32)8-5-15-13-28-23(30-20(15)19)29-18(26)9-10-27-11-12-33-2/h3-4,6-7,9-10,13,22,27H,5,8,11-12H2,1-2H3,(H2,26,28,29,30)/b10-9-.
What are the key properties of (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide?
(Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide has a molecular weight of 469.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-(2-methoxyethylamino)prop-2-enimidamide is sourced from PubChem (CID 137294767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).