[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C23H26N6O4 — CID 154648791

IUPAC[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)c2c1OCCO2)N1CCOCC1
InChIInChI=1S/C23H26N6O4/c30-22(29-8-10-31-11-9-29)15-4-5-17(19-18(15)32-12-13-33-19)26-23-27-20-16(6-7-24-20)21(28-23)25-14-2-1-3-14/h4-7,14H,1-3,8-13H2,(H3,24,25,26,27,28)
InChIKeyIZLNRKPMPCVREB-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.91
Rot. Bonds5

About [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 154648791) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
PubChem CID154648791
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)c2c1OCCO2)N1CCOCC1
InChIInChI=1S/C23H26N6O4/c30-22(29-8-10-31-11-9-29)15-4-5-17(19-18(15)32-12-13-33-19)26-23-27-20-16(6-7-24-20)21(28-23)25-14-2-1-3-14/h4-7,14H,1-3,8-13H2,(H3,24,25,26,27,28)
InChIKeyIZLNRKPMPCVREB-UHFFFAOYSA-N
XLogP2.91
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648936
[5-[[5-chloro-4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 165083998
4-(cyclohexylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648771
2-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648748
4-(cyclohexylamino)-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648803
4-(oxan-4-ylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648673
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
[5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 165017402
4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 154648530
4-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 166992668
[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 155287620
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
CID 167132088

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 154648791) is [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is O=C(c1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)c2c1OCCO2)N1CCOCC1.
What is the InChIKey of [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is IZLNRKPMPCVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c30-22(29-8-10-31-11-9-29)15-4-5-17(19-18(15)32-12-13-33-19)26-23-27-20-16(6-7-24-20)21(28-23)25-14-2-1-3-14/h4-7,14H,1-3,8-13H2,(H3,24,25,26,27,28).
What are the key properties of [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
[5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 450.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 154648791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).