[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

C22H25ClN6O4 — CID 155287620

IUPAC[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
SMILESCCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(Cl)c12
InChIInChI=1S/C22H25ClN6O4/c1-2-5-24-19-16-14(23)12-25-20(16)28-22(27-19)26-15-4-3-13(17-18(15)33-11-10-32-17)21(30)29-6-8-31-9-7-29/h3-4,12H,2,5-11H2,1H3,(H3,24,25,26,27,28)
InChIKeyVKIFTBGFSDBTQJ-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.42
Rot. Bonds6

About [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

[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 (PubChem CID 155287620) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155287620
Molecular FormulaC22H25ClN6O4
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name[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
SMILESCCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(Cl)c12
InChIInChI=1S/C22H25ClN6O4/c1-2-5-24-19-16-14(23)12-25-20(16)28-22(27-19)26-15-4-3-13(17-18(15)33-11-10-32-17)21(30)29-6-8-31-9-7-29/h3-4,12H,2,5-11H2,1H3,(H3,24,25,26,27,28)
InChIKeyVKIFTBGFSDBTQJ-UHFFFAOYSA-N
XLogP3.42
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 165106931
[5-[[5-chloro-4-(propylamino)-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 165110561
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
CID 167132088
[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
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
[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
[7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 164997986
[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 164806064
[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
4-[[(2R)-butan-2-yl]amino]-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648681
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
[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648948

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(Cl)c12.
What is the InChIKey of [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?
The InChIKey is VKIFTBGFSDBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-2-5-24-19-16-14(23)12-25-20(16)28-22(27-19)26-15-4-3-13(17-18(15)33-11-10-32-17)21(30)29-6-8-31-9-7-29/h3-4,12H,2,5-11H2,1H3,(H3,24,25,26,27,28).
What are the key properties of [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?
[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 has a molecular weight of 472.93 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155287620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).