N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C26H25N5O3 — CID 175201965

IUPACN-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CC5CNCCO5)cc4)cc23)c1
InChIInChI=1S/C26H25N5O3/c1-2-24(32)30-19-4-3-5-20(13-19)34-26-22-14-23(31-25(22)28-16-29-26)18-8-6-17(7-9-18)12-21-15-27-10-11-33-21/h2-9,13-14,16,21,27H,1,10-12,15H2,(H,30,32)(H,28,29,31)
InChIKeyWXRDGRMQQPOYSO-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.07
Rot. Bonds7

About N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 175201965) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID175201965
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CC5CNCCO5)cc4)cc23)c1
InChIInChI=1S/C26H25N5O3/c1-2-24(32)30-19-4-3-5-20(13-19)34-26-22-14-23(31-25(22)28-16-29-26)18-8-6-17(7-9-18)12-21-15-27-10-11-33-21/h2-9,13-14,16,21,27H,1,10-12,15H2,(H,30,32)(H,28,29,31)
InChIKeyWXRDGRMQQPOYSO-UHFFFAOYSA-N
XLogP4.07
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[6-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410479
N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410469
N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide
CID 146403880
N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504
4-methyl-1-[4-[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazine-2-carboxylic acid
CID 142410464
(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
CID 146189805
CID 158570266
CID 158570266
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
2-morpholin-2-yl-N-(3-phenoxyphenyl)acetamide
CID 86777974
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324
N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134508606
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 175201965) is N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CC5CNCCO5)cc4)cc23)c1.
What is the InChIKey of N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is WXRDGRMQQPOYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-24(32)30-19-4-3-5-20(13-19)34-26-22-14-23(31-25(22)28-16-29-26)18-8-6-17(7-9-18)12-21-15-27-10-11-33-21/h2-9,13-14,16,21,27H,1,10-12,15H2,(H,30,32)(H,28,29,31).
What are the key properties of N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 455.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(morpholin-2-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 175201965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).