1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea

C21H26FN5O3 — CID 163251815

IUPAC1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1cccc(OC)c1-c1c[nH]c2nc(NC(=O)NC[C@@H](F)CN(C)C)ccc12
InChIInChI=1S/C21H26FN5O3/c1-27(2)12-13(22)10-24-21(28)26-18-9-8-14-15(11-23-20(14)25-18)19-16(29-3)6-5-7-17(19)30-4/h5-9,11,13H,10,12H2,1-4H3,(H3,23,24,25,26,28)/t13-/m1/s1
InChIKeyTVQOMNBWLXHIGM-CYBMUJFWSA-N
MW415.47 g/mol
LogP3.27
Rot. Bonds8

About 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea

1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea (PubChem CID 163251815) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea
PubChem CID163251815
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1cccc(OC)c1-c1c[nH]c2nc(NC(=O)NC[C@@H](F)CN(C)C)ccc12
InChIInChI=1S/C21H26FN5O3/c1-27(2)12-13(22)10-24-21(28)26-18-9-8-14-15(11-23-20(14)25-18)19-16(29-3)6-5-7-17(19)30-4/h5-9,11,13H,10,12H2,1-4H3,(H3,23,24,25,26,28)/t13-/m1/s1
InChIKeyTVQOMNBWLXHIGM-CYBMUJFWSA-N
XLogP3.27
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 163251051
cis-(1R,2R)-2-fluoro-N-[3-(2-fluoro-6-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251897
cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163252122
ethanol;N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251075
[3-(2,6-dimethoxyphenyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251287
1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea
CID 163250710
trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251756
1-(2,6-dimethoxyphenyl)-3-(2-hydroxypropyl)urea
CID 108867914
trans-(1S,2S)-N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
CID 163251966
(1S)-N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
CID 163251664
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-naphthalen-1-ylurea
CID 17470191
N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163251725

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea?
The IUPAC name of 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea (CID 163251815) is 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea is COc1cccc(OC)c1-c1c[nH]c2nc(NC(=O)NC[C@@H](F)CN(C)C)ccc12.
What is the InChIKey of 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea?
The InChIKey is TVQOMNBWLXHIGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-27(2)12-13(22)10-24-21(28)26-18-9-8-14-15(11-23-20(14)25-18)19-16(29-3)6-5-7-17(19)30-4/h5-9,11,13H,10,12H2,1-4H3,(H3,23,24,25,26,28)/t13-/m1/s1.
What are the key properties of 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea?
1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea has a molecular weight of 415.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea is sourced from PubChem (CID 163251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).