N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H24N6O3 — CID 134508606

IUPACN-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C26H24N6O3/c1-2-23(33)29-19-4-3-5-20(14-19)30-24-21-15-22(31-25(21)28-16-27-24)17-6-8-18(9-7-17)26(34)32-10-12-35-13-11-32/h2-9,14-16H,1,10-13H2,(H,29,33)(H2,27,28,30,31)
InChIKeyQRKKSYSDRYFFJR-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.97
Rot. Bonds6

About N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 134508606) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID134508606
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC NameN-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C26H24N6O3/c1-2-23(33)29-19-4-3-5-20(14-19)30-24-21-15-22(31-25(21)28-16-27-24)17-6-8-18(9-7-17)26(34)32-10-12-35-13-11-32/h2-9,14-16H,1,10-13H2,(H,29,33)(H2,27,28,30,31)
InChIKeyQRKKSYSDRYFFJR-UHFFFAOYSA-N
XLogP3.97
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.97
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-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175094544
(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
CID 90073706
1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 172623708
7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
CID 170609531
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
CID 90008391
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-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide
CID 164539255
N-(3-acetamidophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045524
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]acetamide
CID 164539057

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 134508606) is N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1.
What is the InChIKey of N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is QRKKSYSDRYFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-2-23(33)29-19-4-3-5-20(14-19)30-24-21-15-22(31-25(21)28-16-27-24)17-6-8-18(9-7-17)26(34)32-10-12-35-13-11-32/h2-9,14-16H,1,10-13H2,(H,29,33)(H2,27,28,30,31).
What are the key properties of N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 468.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134508606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).