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

C19H22N6O3 — CID 122490552

IUPAC[3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C19H22N6O3/c1-20-16-13-5-6-21-17(13)24-19(23-16)22-14-4-3-12(11-15(14)27-2)18(26)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyOJICYHVVYWJPEY-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.22
Rot. Bonds5

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

[3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 122490552) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID122490552
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name[3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C19H22N6O3/c1-20-16-13-5-6-21-17(13)24-19(23-16)22-14-4-3-12(11-15(14)27-2)18(26)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyOJICYHVVYWJPEY-UHFFFAOYSA-N
XLogP2.22
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 122490552) is [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is OJICYHVVYWJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-20-16-13-5-6-21-17(13)24-19(23-16)22-14-4-3-12(11-15(14)27-2)18(26)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 382.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122490552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).