[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone

C20H21ClN6O4 — CID 167132088

IUPAC[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCO3)nc2[nH]cc(Cl)c12
InChIInChI=1S/C20H21ClN6O4/c1-2-22-17-14-12(21)9-23-18(14)26-20(25-17)24-13-4-3-11(15-16(13)31-10-30-15)19(28)27-5-7-29-8-6-27/h3-4,9H,2,5-8,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyPYIXJBZDVMDNRJ-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.99
Rot. Bonds5

About [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone

[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone (PubChem CID 167132088) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
PubChem CID167132088
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCO3)nc2[nH]cc(Cl)c12
InChIInChI=1S/C20H21ClN6O4/c1-2-22-17-14-12(21)9-23-18(14)26-20(25-17)24-13-4-3-11(15-16(13)31-10-30-15)19(28)27-5-7-29-8-6-27/h3-4,9H,2,5-8,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyPYIXJBZDVMDNRJ-UHFFFAOYSA-N
XLogP2.99
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[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
[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
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
[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-[[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-(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-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
CID 71584771
[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648554

Frequently Asked Questions

What is the IUPAC name of [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone (CID 167132088) is [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone is CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCO3)nc2[nH]cc(Cl)c12.
What is the InChIKey of [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is PYIXJBZDVMDNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-2-22-17-14-12(21)9-23-18(14)26-20(25-17)24-13-4-3-11(15-16(13)31-10-30-15)19(28)27-5-7-29-8-6-27/h3-4,9H,2,5-8,10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone?
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 444.88 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167132088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).