N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C22H26N8S — CID 56602723

IUPACN-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCc1ccsc1-c1c2c(nn1C)CCc1cnc(Nc3ccn(CCN(C)C)n3)nc1-2
InChIInChI=1S/C22H26N8S/c1-14-8-12-31-21(14)20-18-16(26-29(20)4)6-5-15-13-23-22(25-19(15)18)24-17-7-9-30(27-17)11-10-28(2)3/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,23,24,25,27)
InChIKeyNBFAIVQSUUURKB-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.51
Rot. Bonds6

About N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 56602723) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID56602723
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC NameN-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCc1ccsc1-c1c2c(nn1C)CCc1cnc(Nc3ccn(CCN(C)C)n3)nc1-2
InChIInChI=1S/C22H26N8S/c1-14-8-12-31-21(14)20-18-16(26-29(20)4)6-5-15-13-23-22(25-19(15)18)24-17-7-9-30(27-17)11-10-28(2)3/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,23,24,25,27)
InChIKeyNBFAIVQSUUURKB-UHFFFAOYSA-N
XLogP3.51
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 56602723) is N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is Cc1ccsc1-c1c2c(nn1C)CCc1cnc(Nc3ccn(CCN(C)C)n3)nc1-2.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is NBFAIVQSUUURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-14-8-12-31-21(14)20-18-16(26-29(20)4)6-5-15-13-23-22(25-19(15)18)24-17-7-9-30(27-17)11-10-28(2)3/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,23,24,25,27).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 434.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 56602723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).