N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C27H29N7O3 — CID 164614786

IUPACN-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C27H29N7O3/c1-4-24(35)29-18-6-5-7-20(16-18)37-26-21-10-11-28-25(21)31-27(32-26)30-19-8-9-22(23(17-19)36-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyAZKCFFWQXXUDOF-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.38
Rot. Bonds8

About N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 164614786) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID164614786
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC NameN-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C27H29N7O3/c1-4-24(35)29-18-6-5-7-20(16-18)37-26-21-10-11-28-25(21)31-27(32-26)30-19-8-9-22(23(17-19)36-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,29,35)(H2,28,30,31,32)
InChIKeyAZKCFFWQXXUDOF-UHFFFAOYSA-N
XLogP4.38
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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AZ-5104
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2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218614
2,4-difluoro-6-[(2-{[4-[4-(1-methylethyl)-1-piperazinyl]-2-(methyloxy)phenyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218616
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 164614786) is N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is AZKCFFWQXXUDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-4-24(35)29-18-6-5-7-20(16-18)37-26-21-10-11-28-25(21)31-27(32-26)30-19-8-9-22(23(17-19)36-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 499.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 164614786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).