1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea

C22H20ClN5O2 — CID 87073421

IUPAC1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
SMILES[2H]C([2H])([2H])Oc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2C([2H])([2H])c1ccnc(N)c1
InChIInChI=1S/C22H20ClN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)/i1D3,13D2
InChIKeyGPTRAPGXWSGCKJ-HGSMBRELSA-N
MW426.92 g/mol
LogP4.97
Rot. Bonds6

About 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea

1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea (PubChem CID 87073421) has the molecular formula C22H20ClN5O2 and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
PubChem CID87073421
Molecular FormulaC22H20ClN5O2
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
SMILES[2H]C([2H])([2H])Oc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2C([2H])([2H])c1ccnc(N)c1
InChIInChI=1S/C22H20ClN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)/i1D3,13D2
InChIKeyGPTRAPGXWSGCKJ-HGSMBRELSA-N
XLogP4.97
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea
CID 87073496
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-(2-bromophenyl)urea
CID 87073652
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[5-chloro-2-(methylamino)phenyl]urea
CID 70640486
1-(5-chloro-2-methoxyphenyl)-3-[1-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
CID 11591418
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
CID 11627218
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-(3-chloro-4-methylphenyl)urea
CID 58703438
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]urea
CID 15604225
1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-[2,5-bis(trideuteriomethoxy)phenyl]urea
CID 87073742
1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 11525724
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea
CID 56928250
N-[4-[[4-[(5-bromo-2-methoxyphenyl)carbamoylamino]indol-1-yl]methyl]-2-pyridinyl]formamide;propan-2-amine
CID 143262096
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea
CID 56929738

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea (CID 87073421) is 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea is [2H]C([2H])([2H])Oc1ccc(Cl)cc1NC(=O)Nc1cccc2c1ccn2C([2H])([2H])c1ccnc(N)c1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea?
The InChIKey is GPTRAPGXWSGCKJ-HGSMBRELSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)/i1D3,13D2.
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea?
1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea has a molecular weight of 426.92 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)-dideuteriomethyl]indol-4-yl]-3-[5-chloro-2-(trideuteriomethoxy)phenyl]urea is sourced from PubChem (CID 87073421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).