4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine

C33H31ClF3N9O — CID 146544561

IUPAC4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine
SMILESCOc1ccc(-n2ncc(CCCNc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C33H31ClF3N9O/c1-47-22-6-4-21(5-7-22)46-31(33(35,36)37)20(17-43-46)3-2-10-39-28-9-8-27-25(18-42-44-27)30(28)23-16-29-24(15-26(23)34)32(41-19-40-29)45-13-11-38-12-14-45/h4-9,15-19,38-39H,2-3,10-14H2,1H3,(H,42,44)
InChIKeyPCIREKKORULILB-UHFFFAOYSA-N
MW662.12 g/mol
LogP6.49
Rot. Bonds9

About 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine

4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine (PubChem CID 146544561) has the molecular formula C33H31ClF3N9O and a molecular weight of 662.12 g/mol. Its IUPAC name is 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine
PubChem CID146544561
Molecular FormulaC33H31ClF3N9O
Molecular Weight662.12 g/mol
Exact Mass661.23
IUPAC Name4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine
SMILESCOc1ccc(-n2ncc(CCCNc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C33H31ClF3N9O/c1-47-22-6-4-21(5-7-22)46-31(33(35,36)37)20(17-43-46)3-2-10-39-28-9-8-27-25(18-42-44-27)30(28)23-16-29-24(15-26(23)34)32(41-19-40-29)45-13-11-38-12-14-45/h4-9,15-19,38-39H,2-3,10-14H2,1H3,(H,42,44)
InChIKeyPCIREKKORULILB-UHFFFAOYSA-N
XLogP6.49
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.12
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine?
The IUPAC name of 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine (CID 146544561) is 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine.
What is the SMILES notation for 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine?
The canonical SMILES for 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine is COc1ccc(-n2ncc(CCCNc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1.
What is the InChIKey of 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine?
The InChIKey is PCIREKKORULILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N9O/c1-47-22-6-4-21(5-7-22)46-31(33(35,36)37)20(17-43-46)3-2-10-39-28-9-8-27-25(18-42-44-27)30(28)23-16-29-24(15-26(23)34)32(41-19-40-29)45-13-11-38-12-14-45/h4-9,15-19,38-39H,2-3,10-14H2,1H3,(H,42,44).
What are the key properties of 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine?
4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine has a molecular weight of 662.12 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine is sourced from PubChem (CID 146544561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).