[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C21H22N6O4 — CID 140767799

IUPAC[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)nc(OCC)c12
InChIInChI=1S/C21H22N6O4/c1-4-31-19-17-15(22-2)12-23-18(17)25-21(26-19)24-14-6-5-13(11-16(14)29-3)20(28)27-7-9-30-10-8-27/h5-6,11-12H,4,7-10H2,1,3H3,(H2,23,24,25,26)
InChIKeyUSNJAQIIBUTDGG-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.13
Rot. Bonds6

About [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 140767799) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID140767799
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)nc(OCC)c12
InChIInChI=1S/C21H22N6O4/c1-4-31-19-17-15(22-2)12-23-18(17)25-21(26-19)24-14-6-5-13(11-16(14)29-3)20(28)27-7-9-30-10-8-27/h5-6,11-12H,4,7-10H2,1,3H3,(H2,23,24,25,26)
InChIKeyUSNJAQIIBUTDGG-UHFFFAOYSA-N
XLogP3.13
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122490621
[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 145138834
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[3-methoxy-4-[[4-(oxolan-3-yloxy)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 155022169
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
CID 137418213
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 144671699
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 140767799) is [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is [C-]#[N+]c1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)nc(OCC)c12.
What is the InChIKey of [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is USNJAQIIBUTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-4-31-19-17-15(22-2)12-23-18(17)25-21(26-19)24-14-6-5-13(11-16(14)29-3)20(28)27-7-9-30-10-8-27/h5-6,11-12H,4,7-10H2,1,3H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 422.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 140767799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).