[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C23H30N6O4 — CID 145138834

IUPAC[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCCC(CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12)OC
InChIInChI=1S/C23H30N6O4/c1-4-16(31-2)14-25-21-17-7-8-24-20(17)27-23(28-21)26-18-6-5-15(13-19(18)32-3)22(30)29-9-11-33-12-10-29/h5-8,13,16H,4,9-12,14H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyIDABQQZFTUSFBI-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.02
Rot. Bonds9

About [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 145138834) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID145138834
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCCC(CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12)OC
InChIInChI=1S/C23H30N6O4/c1-4-16(31-2)14-25-21-17-7-8-24-20(17)27-23(28-21)26-18-6-5-15(13-19(18)32-3)22(30)29-9-11-33-12-10-29/h5-8,13,16H,4,9-12,14H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyIDABQQZFTUSFBI-UHFFFAOYSA-N
XLogP3.02
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[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
[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 140767799
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175846558
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842
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-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
[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-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 145138834) is [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CCC(CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12)OC.
What is the InChIKey of [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is IDABQQZFTUSFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-16(31-2)14-25-21-17-7-8-24-20(17)27-23(28-21)26-18-6-5-15(13-19(18)32-3)22(30)29-9-11-33-12-10-29/h5-8,13,16H,4,9-12,14H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 454.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 145138834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).