1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C29H33N9O3 — CID 155516489

IUPAC1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIInChI=1S/C29H33N9O3/c1-3-25(39)38-10-8-21(9-11-38)41-28-26-22(23-17-31-18-24(30-2)34-23)16-32-27(26)35-29(36-28)33-19-4-6-20(7-5-19)37-12-14-40-15-13-37/h3-7,16-18,21H,1,8-15H2,2H3,(H,30,34)(H2,32,33,35,36)
InChIKeySCHZJSMNFSXTPZ-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.59
Rot. Bonds8

About 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155516489) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155516489
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIInChI=1S/C29H33N9O3/c1-3-25(39)38-10-8-21(9-11-38)41-28-26-22(23-17-31-18-24(30-2)34-23)16-32-27(26)35-29(36-28)33-19-4-6-20(7-5-19)37-12-14-40-15-13-37/h3-7,16-18,21H,1,8-15H2,2H3,(H,30,34)(H2,32,33,35,36)
InChIKeySCHZJSMNFSXTPZ-UHFFFAOYSA-N
XLogP3.59
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(4-((2-((4-(4-Methylpiperazin-1-Yl)phenyl)amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)oxy)phenyl)acrylamide
CID 122490483
N-(3-(2-(4-(4-methylpiperazin-1-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl)acrylamide
CID 72950786
N-[3-[[2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 164615451
Alflutinib
CID 118861389
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine
CID 118735323
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
1-[4-[4-[(4-Imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56659844
6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 72695565
(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 118366995
N-[5-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 155679174

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155516489) is 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1.
What is the InChIKey of 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SCHZJSMNFSXTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-3-25(39)38-10-8-21(9-11-38)41-28-26-22(23-17-31-18-24(30-2)34-23)16-32-27(26)35-29(36-28)33-19-4-6-20(7-5-19)37-12-14-40-15-13-37/h3-7,16-18,21H,1,8-15H2,2H3,(H,30,34)(H2,32,33,35,36).
What are the key properties of 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 555.64 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155516489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).