N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine

C24H32N6O — CID 123733541

IUPACN'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine
SMILESNCCNCCCOC1=C(c2cc3c([nH]2)=NCN(c2ccc(CN)cc2)C=3)CCC=C1
InChIInChI=1S/C24H32N6O/c25-10-12-27-11-3-13-31-23-5-2-1-4-21(23)22-14-19-16-30(17-28-24(19)29-22)20-8-6-18(15-26)7-9-20/h2,5-9,14,16,27H,1,3-4,10-13,15,17,25-26H2,(H,28,29)
InChIKeySGDZDWPRBYLQBJ-UHFFFAOYSA-N
MW420.56 g/mol
LogP1.32
Rot. Bonds10

About N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine

N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine (PubChem CID 123733541) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine
PubChem CID123733541
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC NameN'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine
SMILESNCCNCCCOC1=C(c2cc3c([nH]2)=NCN(c2ccc(CN)cc2)C=3)CCC=C1
InChIInChI=1S/C24H32N6O/c25-10-12-27-11-3-13-31-23-5-2-1-4-21(23)22-14-19-16-30(17-28-24(19)29-22)20-8-6-18(15-26)7-9-20/h2,5-9,14,16,27H,1,3-4,10-13,15,17,25-26H2,(H,28,29)
InChIKeySGDZDWPRBYLQBJ-UHFFFAOYSA-N
XLogP1.32
TPSA104.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[3-(Dimethylamino)-2,2-dimethylpropoxy]-4-ethylcyclohexa-1,3-dien-1-yl]amino]benzenecarboximidamide
CID 17926684
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581695
2-[3-[[4-(2-Oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 66581825
2-[3-[[4-(6-morpholin-2-yl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 66581891
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581961
2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide
CID 66582192
2-[3-[[4-(6-Tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 70646027
N-benzyl-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-(methylperoxymethyl)-2,3-dihydroimidazo[1,2-a]pyridin-3-amine
CID 89263750
N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 90437895
N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 90441925
2-[3-[[4-(6-Methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 118527320
2-[2-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]ethyl]guanidine
CID 118527327

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine (CID 123733541) is N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine is NCCNCCCOC1=C(c2cc3c([nH]2)=NCN(c2ccc(CN)cc2)C=3)CCC=C1.
What is the InChIKey of N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine?
The InChIKey is SGDZDWPRBYLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c25-10-12-27-11-3-13-31-23-5-2-1-4-21(23)22-14-19-16-30(17-28-24(19)29-22)20-8-6-18(15-26)7-9-20/h2,5-9,14,16,27H,1,3-4,10-13,15,17,25-26H2,(H,28,29).
What are the key properties of N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine?
N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine has a molecular weight of 420.56 g/mol, XLogP of 1.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[3-[4-(aminomethyl)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]cyclohexa-1,5-dien-1-yl]oxypropyl]ethane-1,2-diamine is sourced from PubChem (CID 123733541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).