3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

C27H34N6O — CID 66581999

IUPAC3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(CCc4ccccc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C27H34N6O/c28-14-4-16-32(17-5-15-29)19-22-9-12-25(13-10-22)33-20-23-18-24(30-26(23)31-27(33)34)11-8-21-6-2-1-3-7-21/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17,19,28-29H2,(H,30,31,34)
InChIKeyLSRMUBQJYUSWAV-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.00
Rot. Bonds12

About 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581999) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581999
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(CCc4ccccc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C27H34N6O/c28-14-4-16-32(17-5-15-29)19-22-9-12-25(13-10-22)33-20-23-18-24(30-26(23)31-27(33)34)11-8-21-6-2-1-3-7-21/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17,19,28-29H2,(H,30,31,34)
InChIKeyLSRMUBQJYUSWAV-UHFFFAOYSA-N
XLogP3.00
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

2-[3-[3-(diaminomethylideneamino)propyl-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methyl]amino]propyl]guanidine
CID 118527335
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide
CID 118527533
6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 58354101
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581629
3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134446938
tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate
CID 71137117
3-[2-[3-aminopropyl(benzyl)amino]ethyl]imidazolidine-2,4-dione
CID 107367635
1-[2-[3-aminopropyl(benzyl)amino]ethyl]imidazolidin-2-one
CID 107367465
N'-benzyl-N'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 107367067
N'-benzyl-N'-(2-ethoxyethyl)propane-1,3-diamine
CID 107367178
N'-benzyl-N'-(3-ethylsulfonylpropyl)propane-1,3-diamine
CID 107367797

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581999) is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc3cc(CCc4ccccc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is LSRMUBQJYUSWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c28-14-4-16-32(17-5-15-29)19-22-9-12-25(13-10-22)33-20-23-18-24(30-26(23)31-27(33)34)11-8-21-6-2-1-3-7-21/h1-3,6-7,9-10,12-13,18,20H,4-5,8,11,14-17,19,28-29H2,(H,30,31,34).
What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 458.61 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).