1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C25H30F3N9O2 — CID 54580351

IUPAC1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1
InChIInChI=1S/C25H30F3N9O2/c1-35-9-11-36(12-10-35)16-4-6-19(39-25(26,27)28)18(13-16)32-24-31-14-15-3-5-17-21(23(30)38)34-37(8-2-7-29)22(17)20(15)33-24/h4,6,13-14H,2-3,5,7-12,29H2,1H3,(H2,30,38)(H,31,32,33)
InChIKeyYALDCBLTYPJUTR-UHFFFAOYSA-N
MW545.57 g/mol
LogP2.28
Rot. Bonds8

About 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 54580351) has the molecular formula C25H30F3N9O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID54580351
Molecular FormulaC25H30F3N9O2
Molecular Weight545.57 g/mol
Exact Mass545.25
IUPAC Name1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1
InChIInChI=1S/C25H30F3N9O2/c1-35-9-11-36(12-10-35)16-4-6-19(39-25(26,27)28)18(13-16)32-24-31-14-15-3-5-17-21(23(30)38)34-37(8-2-7-29)22(17)20(15)33-24/h4,6,13-14H,2-3,5,7-12,29H2,1H3,(H2,30,38)(H,31,32,33)
InChIKeyYALDCBLTYPJUTR-UHFFFAOYSA-N
XLogP2.28
TPSA140.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 54580351) is 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1.
What is the InChIKey of 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is YALDCBLTYPJUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N9O2/c1-35-9-11-36(12-10-35)16-4-6-19(39-25(26,27)28)18(13-16)32-24-31-14-15-3-5-17-21(23(30)38)34-37(8-2-7-29)22(17)20(15)33-24/h4,6,13-14H,2-3,5,7-12,29H2,1H3,(H2,30,38)(H,31,32,33).
What are the key properties of 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 54580351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).