[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C25H32N8O2 — CID 59784830

IUPAC[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(CCN(C)C)CC4)c(N)n3)nc1-2
InChIInChI=1S/C25H32N8O2/c1-30(2)8-9-31-10-12-32(13-11-31)24(34)21-16-33(29-23(21)26)25-27-15-18-5-4-17-14-19(35-3)6-7-20(17)22(18)28-25/h6-7,14-16H,4-5,8-13H2,1-3H3,(H2,26,29)
InChIKeyZTZZJXJVEFFNRP-UHFFFAOYSA-N
MW476.59 g/mol
LogP1.34
Rot. Bonds6

About [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 59784830) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID59784830
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(CCN(C)C)CC4)c(N)n3)nc1-2
InChIInChI=1S/C25H32N8O2/c1-30(2)8-9-31-10-12-32(13-11-31)24(34)21-16-33(29-23(21)26)25-27-15-18-5-4-17-14-19(35-3)6-7-20(17)22(18)28-25/h6-7,14-16H,4-5,8-13H2,1-3H3,(H2,26,29)
InChIKeyZTZZJXJVEFFNRP-UHFFFAOYSA-N
XLogP1.34
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 59784830) is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(CCN(C)C)CC4)c(N)n3)nc1-2.
What is the InChIKey of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is ZTZZJXJVEFFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-30(2)8-9-31-10-12-32(13-11-31)24(34)21-16-33(29-23(21)26)25-27-15-18-5-4-17-14-19(35-3)6-7-20(17)22(18)28-25/h6-7,14-16H,4-5,8-13H2,1-3H3,(H2,26,29).
What are the key properties of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 476.59 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59784830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).