6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C21H21N5O2 — CID 66581629

IUPAC6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCOc1cccc(-c2cc3cn(-c4ccc(CN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C21H21N5O2/c22-8-9-28-18-3-1-2-15(10-18)19-11-16-13-26(21(27)25-20(16)24-19)17-6-4-14(12-23)5-7-17/h1-7,10-11,13H,8-9,12,22-23H2,(H,24,25,27)
InChIKeyTVNATJQOZQVLTI-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.18
Rot. Bonds6

About 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581629) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581629
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCOc1cccc(-c2cc3cn(-c4ccc(CN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C21H21N5O2/c22-8-9-28-18-3-1-2-15(10-18)19-11-16-13-26(21(27)25-20(16)24-19)17-6-4-14(12-23)5-7-17/h1-7,10-11,13H,8-9,12,22-23H2,(H,24,25,27)
InChIKeyTVNATJQOZQVLTI-UHFFFAOYSA-N
XLogP2.18
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 134447055
2-[3-[[4-[6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581726
4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
CID 66582011
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118700030
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581999
2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581793
5-[3-(2-aminoethoxy)phenyl]pyrimidine-2,4-diamine
CID 22607574
3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134446938
2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea
CID 123192601
propan-2-yl N-[2-[3-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 11581473
6-(3-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135836115
2-[3-(5,6-dimethyl-1,2,4-triazin-3-yl)phenoxy]ethanamine
CID 82478568

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581629) is 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCOc1cccc(-c2cc3cn(-c4ccc(CN)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is TVNATJQOZQVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-8-9-28-18-3-1-2-15(10-18)19-11-16-13-26(21(27)25-20(16)24-19)17-6-4-14(12-23)5-7-17/h1-7,10-11,13H,8-9,12,22-23H2,(H,24,25,27).
What are the key properties of 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 375.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).