6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C23H27BrN8O — CID 10311447

IUPAC6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1nc2[nH]ncc2c(=O)n1Cc1ccncn1)N(CCNC)Cc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN8O/c1-3-20(31(11-10-25-2)13-16-4-6-17(24)7-5-16)22-29-21-19(12-28-30-21)23(33)32(22)14-18-8-9-26-15-27-18/h4-9,12,15,20,25H,3,10-11,13-14H2,1-2H3,(H,28,30)
InChIKeyLTBLYFWCWRCYRY-UHFFFAOYSA-N
MW511.43 g/mol
LogP2.89
Rot. Bonds10

About 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 10311447) has the molecular formula C23H27BrN8O and a molecular weight of 511.43 g/mol. Its IUPAC name is 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID10311447
Molecular FormulaC23H27BrN8O
Molecular Weight511.43 g/mol
Exact Mass510.15
IUPAC Name6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1nc2[nH]ncc2c(=O)n1Cc1ccncn1)N(CCNC)Cc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN8O/c1-3-20(31(11-10-25-2)13-16-4-6-17(24)7-5-16)22-29-21-19(12-28-30-21)23(33)32(22)14-18-8-9-26-15-27-18/h4-9,12,15,20,25H,3,10-11,13-14H2,1-2H3,(H,28,30)
InChIKeyLTBLYFWCWRCYRY-UHFFFAOYSA-N
XLogP2.89
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-2-[1-[(4-fluorophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10238423
3-benzyl-2-[1-[2-(methylamino)ethyl-[(2-oxo-1H-pyrimidin-5-yl)methyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10310462
2-[1-[3-aminopropyl-[(4-bromophenyl)methyl]amino]propyl]-3-benzyl-7-chloroquinazolin-4-one
CID 59205671
3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10127484
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10367544
5-[1-[2-aminoethyl-[(4-fluorophenyl)methyl]amino]propyl]-6-benzyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10195168
2-[1-[2-aminoethyl-[(6-methoxy-3-pyridinyl)methyl]amino]propyl]-3-benzylfuro[2,3-d]pyrimidin-4-one
CID 10310448
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10074307
2-[1-[2-aminoethyl-[(2-methoxypyrimidin-5-yl)methyl]amino]propyl]-3-benzylfuro[2,3-d]pyrimidin-4-one
CID 10195109
N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
CID 118421545
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 10368854
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 42715208

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 10311447) is 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(c1nc2[nH]ncc2c(=O)n1Cc1ccncn1)N(CCNC)Cc1ccc(Br)cc1.
What is the InChIKey of 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LTBLYFWCWRCYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O/c1-3-20(31(11-10-25-2)13-16-4-6-17(24)7-5-16)22-29-21-19(12-28-30-21)23(33)32(22)14-18-8-9-26-15-27-18/h4-9,12,15,20,25H,3,10-11,13-14H2,1-2H3,(H,28,30).
What are the key properties of 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 511.43 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-bromophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]-5-(pyrimidin-4-ylmethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 10311447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).