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

C21H26N6O3 — CID 122490554

IUPAC[3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H26N6O3/c1-3-7-22-18-15-6-8-23-19(15)26-21(25-18)24-16-5-4-14(13-17(16)29-2)20(28)27-9-11-30-12-10-27/h4-6,8,13H,3,7,9-12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyPOZYQSIVFNYSEP-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.00
Rot. Bonds7

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

[3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 122490554) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID122490554
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H26N6O3/c1-3-7-22-18-15-6-8-23-19(15)26-21(25-18)24-16-5-4-14(13-17(16)29-2)20(28)27-9-11-30-12-10-27/h4-6,8,13H,3,7,9-12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyPOZYQSIVFNYSEP-UHFFFAOYSA-N
XLogP3.00
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 122490554) is [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is POZYQSIVFNYSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-3-7-22-18-15-6-8-23-19(15)26-21(25-18)24-16-5-4-14(13-17(16)29-2)20(28)27-9-11-30-12-10-27/h4-6,8,13H,3,7,9-12H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 410.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122490554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).